4,4'-Bis(2,4,6-trimethylbenzenesulfonamido)diphenylmethane
Feigel, M.; Strassner, Th.; Manero, J.; Weckert, E.; Acta Crystallographica Section C 52 (1996) 2303–2305; doi:10.1107/S0108270196002016

data_2005404
_publ_section_title
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 4,4'-Bis(2,4,6-trimethylbenzenesulfonamido)diphenylmethane
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2303
_journal_page_last               2305
_journal_paper_doi               10.1107/S0108270196002016
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C31 H32 N2 O4 S2'
_chemical_formula_weight         560.73
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 112.447(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.330(1)
_cell_length_b                   5.4002(1)
_cell_length_c                   26.232(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      33
_cell_measurement_theta_min      15
_cell_volume                     2792.6(3)
_diffrn_measurement_device       'Huber four-cirlce'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5405
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11813
_diffrn_reflns_theta_max         52
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       203(10)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.66
_refine_ls_number_parameters     353
_refine_ls_number_reflns         1658
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(|F|)^2^+0.0002|F|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1658
_reflns_number_total             3140
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1212.cif
_cod_data_source_block           na1212a
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s(|F|)^2^+0.0002|F|^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s(|F|)^2^+0.0002|F|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2792
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005404