<i>N</i>,<i>N</i>'-(1,2-Ethynylenedi-2,2'-phenylene)bis(4-methylbenzenesulfonamide)
Davis, D. S.; Stubbs, J. L.; Fronczek, F. R.; Gandour, R. D.; Acta Crystallographica Section C 49 (1993) 2148–2149; doi:10.1107/S0108270193004731

data_2001177
_publ_section_title
<i>N</i>,<i>N</i>'-(1,2-Ethynylenedi-2,2'-phenylene)bis(4-methylbenzenesulfonamide)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2148
_journal_page_last               2149
_journal_paper_doi               10.1107/S0108270193004731
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C28 H24 N2 O4 S2'
_chemical_formula_weight         516.6
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                81.098(4)
_cell_angle_beta                 87.352(5)
_cell_angle_gamma                72.702(5)
_cell_formula_units_Z            1
_cell_length_a                   8.1358(6)
_cell_length_b                   8.6407(4)
_cell_length_c                   9.6854(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      30
_cell_measurement_theta_min      26
_cell_volume                     642.25(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4777
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.13
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Tan
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       2.7E-6(7)
_refine_ls_extinction_method     '(I + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.642
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2350
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^[\s^2^(I) + (0.02F^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          2350
_reflns_number_total             2625
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1052.cif
_cod_data_source_block           cr1052_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F^2^[\s^2^(I) +
(0.02F^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F^2^[\s^2^(I) + (0.02F^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        642.25(6)
_cod_database_code               2001177