2'-Bromo-4-[<i>N</i>-(2-cyanoethyl)-<i>N</i>-(2-phenylethyl)]amino-4'-nitroazobenzene
Gł ówka, M.L.; Oł ubek, Z.; Acta Crystallographica Section C 50 (1994) 458–460; doi:10.1107/S0108270193007954

data_2009544
_publ_section_title
2'-Bromo-4-[<i>N</i>-(2-cyanoethyl)-<i>N</i>-(2-phenylethyl)]amino-4'-nitroazobenzene
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              458
_journal_page_last               460
_journal_paper_doi               10.1107/S0108270193007954
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C23 H20 Br N5 O2'
_chemical_formula_weight         478.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELXTL/PC (Sheldrick, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.91(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.938(4)
_cell_length_b                   7.1120(10)
_cell_length_c                   16.205(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      35
_cell_measurement_theta_min      25
_cell_volume                     2182.3(7)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6175
_diffrn_reflns_theta_max         75
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.81
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.91
_refine_ls_extinction_coef       g=0.0010(4)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     301
_refine_ls_number_reflns         2526
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.082
_reflns_number_observed          2526
_reflns_number_total             3545
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            ka1041.cif
_cod_data_source_block           ka1041_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0008F^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) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H20 Br1 N5 O2'
_cod_database_code               2009544