data_global
_audit_block_doi                 10.5517/ccdc.csd.cc2dz20h
_database_code_depnum_ccdc_archive 'CCDC 2233426'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.cgd.2c01542 2023
loop_
_audit_author_name
_audit_author_address
'Bernd Marler'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2022-12-29 deposited with the CCDC.	
;

_data_RUB-58                     calcined

#  CHEMICAL DATA

_chemical_name_common            RUB-58
_chemical_formula_moiety         'O96 Si48'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'O96 Si48'
_chemical_formula_weight         2884.01

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
si 6.29150 2.43860 3.03530 32.33370 1.98910 0.67850 1.54100 81.69370 1.14070
0.24400 0.33000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

#  POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
-x,-y,z+1/2

_cell_length_a                   14.1703(3)
_cell_length_b                   20.0537(5)
_cell_length_c                   8.35721(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2374.84(25)
_cell_formula_units_Z            1
_cell_measurement_temperature    295

_pd_spec_mounting                
; glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     flat_sheet
_pd_char_colour                  white
_exptl_crystal_density_diffrn    2.02

#=============================================================================

#  EXPERIMENTAL DATA

_diffrn_ambient_temperature      295
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device_type  'Siemens D5000'
_diffrn_measurement_method       'Debye-Scherrer Geometry'
_diffrn_detector                 BRAUN
_diffrn_detector_type            Position_sensitive_detector
_pd_meas_scan_method             continous


#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        11387
_pd_meas_2theta_range_min        4.04720
_pd_meas_2theta_range_max        93.55840
_pd_meas_2theta_range_inc        0.007863

#=============================================================================

#  REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Thomson_Cox_Hastings_Pseudo_Voigt_Function

_pd_proc_ls_background_function  
Linear_interpolation_between_background_points
_pd_proc_ls_pref_orient_corr     none


#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        4.1893
_pd_proc_ls_prof_wR_factor       5.5737
_pd_proc_ls_prof_wR_expected     3.0126

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       13.5970
_pd_proc_ls_prof_cwR_factor      13.8001
_pd_proc_ls_prof_cwR_expected    7.4589

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            3.4230
_pd_proc_ls_prof_echi2           3.4230
_refine_ls_goodness_of_fit_all   3.4230

#  Items related to LS refinement

_refine_ls_R_I_factor            4.8829
_refine_ls_number_reflns         1227
_refine_ls_number_parameters     110
_refine_ls_number_restraints     144

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        4.1393
_pd_proc_2theta_range_max        93.6505
_pd_proc_2theta_range_inc        0.007863
_pd_proc_wavelength              1.540600

# The following items are used to identify the programs used.

_computing_structure_refinement  FULLPROF

#=============================================================================

#  ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Si1 0.9824(3) 0.76825(20) 0.4495(5) 0.0021(2) 0.910000 Uiso Si
Si11 0.5270(3) 0.2728(2) 0.5748(5) 0.0021(2) 0.910000 Uiso Si
Si2 0.9744(3) 0.6199(2) 0.5695(5) 0.0021(2) 0.910000 Uiso Si
Si21 0.5331(3) 0.12886(19) 0.4378(5) 0.0021(2) 0.910000 Uiso Si
Si3 0.1661(3) 0.5792(2) 0.4381(5) 0.0021(2) 0.910000 Uiso Si
Si32 0.3488(3) 0.0770(2) 0.5731(5) 0.0021(2) 0.910000 Uiso Si
Si31 0.7880(3) 0.56105(20) 0.0688(5) 0.0021(2) 0.910000 Uiso Si
Si33 0.7113(3) 0.05984(19) 0.9466(5) 0.0021(2) 0.910000 Uiso Si
Si4 0.1662(3) 0.82551(19) 0.5787(5) 0.0021(2) 0.910000 Uiso Si
Si42 0.3380(3) 0.32477(19) 0.4493(5) 0.0021(2) 0.910000 Uiso Si
Si41 0.7760(3) 0.80398(19) 0.9535(5) 0.0021(2) 0.910000 Uiso Si
Si43 0.7148(3) 0.30408(20) 0.0826(5) 0.0021(2) 0.910000 Uiso Si
O1 0.5493(7) 0.2632(6) 0.7635(4) 0.0021(2) 0.910000 Uiso O
O2 0.9444(8) 0.6105(7) 0.7539(4) 0.0021(2) 0.910000 Uiso O
O3 0.3775(6) 0.0737(7) 0.7599(4) 0.0021(2) 0.910000 Uiso O
O31 0.7344(8) 0.0537(7) 0.7577(4) 0.0021(2) 0.910000 Uiso O
O4 0.7679(9) 0.8249(5) 0.7674(4) 0.0021(2) 0.910000 Uiso O
O41 0.1348(7) 0.8166(7) 0.7629(4) 0.0021(2) 0.910000 Uiso O
O5 0.9949(11) 0.6952(4) 0.522(2) 0.0021(2) 0.910000 Uiso O
O51 0.5107(11) 0.2046(4) 0.4800(19) 0.0021(2) 0.910000 Uiso O
O6 0.0732(6) 0.5842(7) 0.5465(17) 0.0021(2) 0.910000 Uiso O
O62 0.4444(7) 0.0830(6) 0.4743(19) 0.0021(2) 0.910000 Uiso O
O61 0.8884(8) 0.5970(10) 0.0502(12) 0.0021(2) 0.910000 Uiso O
O63 0.6098(8) 0.0951(10) 0.9586(12) 0.0021(2) 0.910000 Uiso O
O7 0.2173(8) 0.5111(5) 0.487(2) 0.0021(2) 0.910000 Uiso O
O71 0.2860(7) 0.0147(5) 0.517(3) 0.0021(2) 0.910000 Uiso O
O8 0.2388(10) 0.6389(7) 0.4716(15) 0.0021(2) 0.910000 Uiso O
O82 0.2801(11) 0.1398(6) 0.5522(14) 0.0021(2) 0.910000 Uiso O
O81 0.7044(9) 0.6035(4) 0.989(2) 0.0021(2) 0.910000 Uiso O
O83 0.7902(10) 0.1032(4) 0.037(2) 0.0021(2) 0.910000 Uiso O
O9 0.2367(12) 0.7658(6) 0.5360(16) 0.0021(2) 0.910000 Uiso O
O91 0.2655(11) 0.2678(5) 0.5023(16) 0.0021(2) 0.910000 Uiso O
O10 0.0776(8) 0.8108(8) 0.4660(15) 0.0021(2) 0.910000 Uiso O
O12 0.4300(8) 0.3128(8) 0.5550(17) 0.0021(2) 0.910000 Uiso O
O11 0.8824(5) 0.8130(5) 0.015(2) 0.0021(2) 0.910000 Uiso O
O13 0.6048(4) 0.3018(7) 1.0411(19) 0.0021(2) 0.910000 Uiso O
Si201 0.9824(3) 0.76825(20) 0.9495(5) 0.0021(2) 0.09 Uiso Si
Si211 0.5270(3) 0.2728(2) 1.0748(5) 0.0021(2) 0.09 Uiso Si
Si202 0.9744(3) 0.6199(2) 1.0695(5) 0.0021(2) 0.090 Uiso Si
Si221 0.5331(3) 0.12886(19) 0.9378(5) 0.0021(2) 0.090 Uiso Si
Si23 0.1661(3) 0.5792(2) 0.9381(5) 0.0021(2) 0.090 Uiso Si
Si232 0.3488(3) 0.0770(2) 1.0731(5) 0.0021(2) 0.090 Uiso Si
Si231 0.7880(3) 0.56105(20) 0.5688(5) 0.0021(2) 0.090 Uiso Si
Si233 0.7113(3) 0.05984(19) 1.4466(5) 0.0021(2) 0.090 Uiso Si
Si24 0.1662(3) 0.82551(19) 1.0787(5) 0.0021(2) 0.090 Uiso Si
Si242 0.3380(3) 0.32477(19) 0.9493(5) 0.0021(2) 0.090 Uiso Si
Si241 0.7760(3) 0.80398(19) 1.4535(5) 0.0021(2) 0.090 Uiso Si
Si243 0.7148(3) 0.30408(20) 0.5826(5) 0.0021(2) 0.090 Uiso Si
O21 0.5493(7) 0.2632(6) 1.2635(4) 0.0021(2) 0.090 Uiso O
O22 0.9444(8) 0.6105(7) 1.2539(4) 0.0021(2) 0.090 Uiso O
O23 0.3775(6) 0.0737(7) 1.2599(4) 0.0021(2) 0.090 Uiso O
O231 0.7344(8) 0.0537(7) 1.2577(4) 0.0021(2) 0.090 Uiso O
O24 0.7679(9) 0.8249(5) 1.2674(4) 0.0021(2) 0.090 Uiso O
O241 0.1348(7) 0.8166(7) 1.2629(4) 0.0021(2) 0.090 Uiso O
O25 0.9949(11) 0.6952(4) 1.022(2) 0.0021(2) 0.090 Uiso O
O251 0.5107(11) 0.2046(4) 0.9800(19) 0.0021(2) 0.090 Uiso O
O26 0.0732(6) 0.5842(7) 1.0465(17) 0.0021(2) 0.090 Uiso O
O262 0.4444(7) 0.0830(6) 0.9743(19) 0.0021(2) 0.090 Uiso O
O261 0.8884(8) 0.5970(10) 0.5502(12) 0.0021(2) 0.090 Uiso O
O263 0.6098(8) 0.0951(10) 1.4586(12) 0.0021(2) 0.090 Uiso O
O27 0.2173(8) 0.5111(5) 0.987(2) 0.0021(2) 0.090 Uiso O
O271 0.2860(7) 0.0147(5) 1.017(3) 0.0021(2) 0.090 Uiso O
O28 0.2388(10) 0.6389(7) 0.9716(15) 0.0021(2) 0.090 Uiso O
O282 0.2801(11) 0.1398(6) 1.0522(14) 0.0021(2) 0.090 Uiso O
O281 0.7044(9) 0.6035(4) 1.489(2) 0.0021(2) 0.090 Uiso O
O283 0.7902(10) 0.1032(4) 0.537(2) 0.0021(2) 0.090 Uiso O
O29 0.2367(12) 0.7658(6) 1.0360(16) 0.0021(2) 0.090 Uiso O
O291 0.2655(11) 0.2678(5) 1.0023(16) 0.0021(2) 0.090 Uiso O
O210 0.0776(8) 0.8108(8) 0.9660(15) 0.0021(2) 0.090 Uiso O
O212 0.4300(8) 0.3128(8) 1.0550(17) 0.0021(2) 0.090 Uiso O
O211 0.8824(5) 0.8130(5) 0.515(2) 0.0021(2) 0.090 Uiso O
O213 0.6048(4) 0.3018(7) 1.5411(19) 0.0021(2) 0.090 Uiso O

#  Note: Due to a Durbin-Watson factor of only 0.605 the e.s.d. have
#  to be multiplied by a factor of 3.54.
_exptl_crystal_recrystallization_method Hydrothermal


