Bis(<i>p</i>-nitrobenzoate) Ester of <i>cis</i>-1,1-Dimethylsilacyclohexane-3,4-diol
White, J. M.; Tham, W.-Y.; Green, A. J.; Acta Crystallographica Section C 52 (1996) 1493–1496; doi:10.1107/S0108270195016441

data_2005065
_publ_section_title
;
 Bis(<i>p</i>-nitrobenzoate) Ester of
 <i>cis</i>-1,1-Dimethylsilacyclohexane-3,4-diol
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1493
_journal_page_last               1496
_journal_paper_doi               10.1107/S0108270195016441
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C21 H22 N2 O8 Si1'
_chemical_formula_sum            'C21 H22 N2 O8 Si'
_chemical_formula_weight         458.5
_chemical_name_systematic
;
(4) bis-(p-nitrobenzoate) ester of
cis-1,1-dimethylsilacyclohex-3,4-diylbis- p-Nitrobenzoate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 101.980(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   7.2309(9)
_cell_length_b                   29.517(4)
_cell_length_c                   20.717(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      25
_cell_volume                     4325.4(10)
_computing_molecular_graphics    'ORTEPII (Johnson 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 MachS'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'CuK\a radiation (Ni filtered)'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15806
_diffrn_reflns_theta_max         64.10
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.396
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.01(2)'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.00066(6)
_refine_ls_extinction_method     'SHELXL (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   0.992
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         7836
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      0.992
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_obs          0.0358
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0691P)^2^ + 0.8214P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0956
_refine_ls_wR_factor_obs         0.0913
_reflns_number_observed          7518
_reflns_number_total             7839
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1071.cif
_cod_data_source_block           jmw93
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P n'
_cod_original_formula_sum        'C21 H22 N2 O8 Si1'
_cod_database_code               2005065
_cod_database_fobs_code          2005065