<i>meso</i>- and (±)-1,2-dicyano-1,2-diphenylethane
Koh, L.L.; Yan,Xu; Sim, K.Y.; Liang, E.; Huang, H.H.; Acta Crystallographica Section C 50 (1994) 438–442; doi:10.1107/S0108270193008121

data_2009537
_publ_section_title
;
 <i>meso</i>- and (+-)-1,2-dicyano-1,2-diphenylethane
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              438
_journal_page_last               442
_journal_paper_doi               10.1107/S0108270193008121
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H12 N2'
_chemical_formula_weight         232.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 104.58(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.702(6)
_cell_length_b                   5.720(2)
_cell_length_c                   12.725(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      4
_cell_volume                     1247.0(7)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0065
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            842
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       '\c = 0.0031'
_refine_ls_extinction_method     'F^*^ = F(1 + 0.002\cF^2^/sin2\q)^-1/4^'
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_number_parameters     86
_refine_ls_number_reflns         724
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0007F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          724
_reflns_number_total             811
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hl1035.cif
_cod_data_source_block           hl1035_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0007F^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^2^(F) +
0.0007F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009537