LMucko/crystallography-open-database huggingface dataset:
New Preparation of 1,2,4,5,7,8-Hexaoxonanes
Alexander O. Terent'ev; Maxim M. Platonov; Eduard J. Sonneveld; Rene Peschar; Vladimir V. Chernyshev; Zoya A. Starikova; Gennady I. Nikishin; Journal of Organic Chemistry 72 (2007) 7237–7243; doi:10.1021/jo071072c

data_4024172
_publ_section_title
;
 New Preparation of 1,2,4,5,7,8-Hexaoxonanes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7237
_journal_page_last               7243
_journal_paper_doi               10.1021/jo071072c
_journal_volume                  72
_journal_year                    2007
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.82
_cell_angle_gamma                90.0
_cell_length_a                   20.291
_cell_length_b                   15.783
_cell_length_c                   8.674
_cod_data_source_file            jo071072c-File003.cif
_cod_data_source_block           12-12-Acetate
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4024172
1-Pyridine- and 1-Quinuclidine-1-boraadamantane as Models for Derivatives of 1-Borabicyclo[2.2.2]octane. Experimental and Theoretical Evaluation of the B-N Fragment as a Polar Isosteric Substitution for the C-C Group in Liquid Crystal Compounds
Piotr Kaszynski; Serhii Pakhomov; Mikhail E. Gurskii; Sergey Yu. Erdyakov; Zoya A. Starikova; Konstantin A. Lyssenko; Mikhail Yu. Antipin; Victor G. Young; Yurii N. Bubnov; Journal of Organic Chemistry 74 (2009) 1709–1720; doi:10.1021/jo802504c

data_4024348
_publ_section_title
;
1-Pyridine- and 1-Quinuclidine-1-boraadamantane as Models for Derivatives
of 1-Borabicyclo[2.2.2]octane. Experimental and Theoretical Evaluation of
the B-N Fragment as a Polar Isosteric Substitution for the C-C Group in
Liquid Crystal Compounds
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1709
_journal_page_last               1720
_journal_paper_doi               10.1021/jo802504c
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C8 H14 B N'
_chemical_formula_weight         135.01
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.9875(10)
_cell_length_b                   15.011(2)
_cell_length_c                   16.556(2)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.98
_cell_volume                     1736.5(4)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        29.00
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.068
_cod_data_source_file            jo802504c_si_003.cif
_cod_data_source_block           bu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2021-05-16
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               4024348
Diastereoselective Synthesis of 2,3,6-Trisubstituted Piperidines
John M. Humphrey; Eric P. Arnold; Thomas A. Chappie; John B. Feltenberger; Arthur Nagel; Wendy Simon; Melani Suarez-Contreras; Norma J. Tom; Brian T. O'Neill; Journal of Organic Chemistry 74 (2009) 4525–4536; doi:10.1021/jo9003184

data_4024584
_publ_section_title
;
Diastereoselective Synthesis of 2,3,6-Trisubstituted Piperidines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4525
_journal_page_last               4536
_journal_paper_doi               10.1021/jo9003184
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C13 H19 Br N2 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2004-12-24
_audit_creation_method           CSD-ConQuest-V1
_cell_angle_alpha                90
_cell_angle_beta                 110.928(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.696(3)
_cell_length_b                   11.925(3)
_cell_length_c                   13.189(4)
_cod_data_source_file            jo9003184_si_002.cif
_cod_data_source_block           CSD_CIF_I00328
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H19 Br1 N2 O2'
_cod_database_code               4024584
Diastereoselective Synthesis of 2,3,6-Trisubstituted Piperidines
John M. Humphrey; Eric P. Arnold; Thomas A. Chappie; John B. Feltenberger; Arthur Nagel; Wendy Simon; Melani Suarez-Contreras; Norma J. Tom; Brian T. O'Neill; Journal of Organic Chemistry 74 (2009) 4525–4536; doi:10.1021/jo9003184

data_4024585
_publ_section_title
;
Diastereoselective Synthesis of 2,3,6-Trisubstituted Piperidines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4525
_journal_page_last               4536
_journal_paper_doi               10.1021/jo9003184
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C21 H27 N2 O5 S'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2003-04-04
_audit_creation_method           CSD-ConQuest-V1
_cell_angle_alpha                96.05(10)
_cell_angle_beta                 90.61(20)
_cell_angle_gamma                96.21(10)
_cell_formula_units_Z            2
_cell_length_a                   6.213(1)
_cell_length_b                   7.676(1)
_cell_length_c                   21.575(4)
_cod_data_source_file            jo9003184_si_003.cif
_cod_data_source_block           CSD_CIF_F00699
_cod_original_formula_sum        'C21 H27 N2 O5 S1'
_cod_database_code               4024585
Diastereoselective Synthesis of 2,3,6-Trisubstituted Piperidines
John M. Humphrey; Eric P. Arnold; Thomas A. Chappie; John B. Feltenberger; Arthur Nagel; Wendy Simon; Melani Suarez-Contreras; Norma J. Tom; Brian T. O'Neill; Journal of Organic Chemistry 74 (2009) 4525–4536; doi:10.1021/jo9003184

data_4024586
_publ_section_title
;
Diastereoselective Synthesis of 2,3,6-Trisubstituted Piperidines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4525
_journal_page_last               4536
_journal_paper_doi               10.1021/jo9003184
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C22 H28 N2 O4'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2003-04-04
_audit_creation_method           CSD-ConQuest-V1
_cell_angle_alpha                114.86(10)
_cell_angle_beta                 90.77(10)
_cell_angle_gamma                112.91(10)
_cell_formula_units_Z            2
_cell_length_a                   10.296(2)
_cell_length_b                   11.414(2)
_cell_length_c                   11.568(3)
_cod_data_source_file            jo9003184_si_004.cif
_cod_data_source_block           CSD_CIF_F00753
_cod_database_code               4024586
Diastereoselective Synthesis of 2,3,6-Trisubstituted Piperidines
John M. Humphrey; Eric P. Arnold; Thomas A. Chappie; John B. Feltenberger; Arthur Nagel; Wendy Simon; Melani Suarez-Contreras; Norma J. Tom; Brian T. O'Neill; Journal of Organic Chemistry 74 (2009) 4525–4536; doi:10.1021/jo9003184

data_4024587
_publ_section_title
;
Diastereoselective Synthesis of 2,3,6-Trisubstituted Piperidines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4525
_journal_page_last               4536
_journal_paper_doi               10.1021/jo9003184
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C20 H20 N2 O4'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2003-04-04
_audit_creation_method           CSD-ConQuest-V1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8637(11)
_cell_length_b                   11.4353(8)
_cell_length_c                   19.0576(13)
_cod_data_source_file            jo9003184_si_005.cif
_cod_data_source_block           CSD_CIF_F00776
_cod_database_code               4024587
Hydrogen for Fluorine Exchange in C6F6 and C6F5H by Monomeric [1,3,4-(Me3C)3C5H2]2CeH: Experimental and Computational Studies
Laurent Maron; Evan L. Werkema; Lionel Perrin; Odile Eisenstein; Richard A. Andersen; Journal of the American Chemical Society 127 (2005) 279–292; doi:10.1021/ja0451012

data_4060014
_publ_section_title
;
Hydrogen for Fluorine Exchange in C6F6 and C6F5H by Monomeric
[1,3,4-(Me3C)3C5H2]2CeH: Experimental and Computational Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              279
_journal_page_last               292
_journal_paper_doi               10.1021/ja0451012
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C34 H59 Ce'
_chemical_formula_sum            'C34 H59 Ce'
_chemical_formula_weight         607.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 109.476(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   9.2454(8)
_cell_length_b                   34.141(3)
_cell_length_c                   10.872(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    175.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     3235.5(5)
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1284.00
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5515
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00090(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                4718
_reflns_number_total             5515
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060014
Diarylpalladium Complexes with a Cis Structure. Formation via Transmetalation of Arylboronic Acids with an Aryliodopalladium Complex and Intramolecular Coupling of the Aryl Ligands, Affording Unsymmetrical Biaryls
Kohtaro Osakada; Hiroyuki Onodera; Yasushi Nishihara; Organometallics 24 (2005) 190–192; doi:10.1021/om049217i

data_4060022
_publ_section_title
;
 Diarylpalladium Complexes with a Cis Structure. Formation via
 Transmetalation of Arylboronic Acids with an Aryliodopalladium Complex
 and Intramolecular Coupling of the Aryl Ligands, Affording
 Unsymmetrical Biaryls
;
_journal_name_full               Organometallics
_journal_page_first              190
_journal_page_last               192
_journal_paper_doi               10.1021/om049217i
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C19 H25 F3 N2 O Pd'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.229(6)
_cell_angle_gamma                90.0
_cell_length_a                   8.730(4)
_cell_length_b                   14.057(7)
_cell_length_c                   16.033(8)
_cell_volume                     1936.26
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4060022
; Organometallics  (2005) –; doi:10.1021/om049137e

data_4060086
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049137e
_journal_year                    2005
_chemical_formula_sum            'C19 H24 D6 N O P W'
_chemical_formula_weight         509.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4030(12)
_cell_length_b                   12.9840(17)
_cell_length_c                   14.5303(19)
_cell_measurement_temperature    173(2)
_cell_volume                     1962.6(4)
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25765
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    5.971
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.268(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0111
_refine_ls_R_factor_gt           0.0106
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0140P)^2^+0.1962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0264
_refine_ls_wR_factor_ref         0.0265
_reflns_number_gt                4628
_reflns_number_total             4715
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P ?'
_cod_database_code               4060086
; Organometallics  (2005) –; doi:10.1021/om049191v

data_4060098
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049191v
_journal_year                    2005
_chemical_formula_sum            'C10 H13 Cl N2 O Pt'
_chemical_formula_weight         407.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4867(17)
_cell_length_b                   9.200(2)
_cell_length_c                   13.979(3)
_cell_measurement_reflns_used    5220
_cell_measurement_temperature    220(2)
_cell_volume                     1173.3(4)
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6028
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    12.162
_exptl_absorpt_correction_T_max  0.4744
_exptl_absorpt_correction_T_min  0.3532
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                1526
_reflns_number_total             2058
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060098
; Organometallics  (2005) –; doi:10.1021/om049324c

data_4060166
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049324c
_journal_year                    2005
_chemical_formula_moiety         'C24 H56 O4 Si4 '
_chemical_formula_sum            'C24 H56 O4 Si4'
_chemical_formula_weight         521.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.645(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.455(1)
_cell_length_b                   15.746(1)
_cell_length_c                   19.817(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     3225.0(6)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3705
_diffrn_reflns_theta_max         22.58
_diffrn_reflns_theta_min         ?
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       0.0003
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3484
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          -0.0150
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1341P)^2^+6.2867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                3484
_reflns_number_total             3703
_reflns_threshold_expression     >2.0sigma(I)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H56 O4 Si4 '
_cod_database_code               4060166