<i>N</i>,<i>N</i>'-(4,5-Dichloro-<i>o</i>-phenylene)bis(4-<i>tert</i>-butylpyridine-2-carboxamide)
Hoong-Kun Fun; Kandasamy Chinnakali; Ibrahim Abdul Razak; Zhen Shen; Jing-Lin Zuo; Xiao-Zeng You; Acta Crystallographica Section C 55 (1999) 99–100; doi:10.1107/S0108270198011445

data_2008085
_publ_section_title
<i>N</i>,<i>N</i>'-(4,5-Dichloro-<i>o</i>-phenylene)bis(4-<i>tert</i>-butylpyridine-2-carboxamide)
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              99
_journal_page_last               100
_journal_paper_doi               10.1107/S0108270198011445
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C26 H28 Cl2 N4 O2'
_chemical_formula_weight         499.42
_chemical_name_systematic
;
1,2-bis(4-tert-butyl-pyridine-2-carboxamido)-4,5-dichlorobenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.8070(10)
_cell_angle_beta                 99.4310(10)
_cell_angle_gamma                110.9270(10)
_cell_formula_units_Z            2
_cell_length_a                   9.38760(10)
_cell_length_b                   12.4039(2)
_cell_length_c                   12.7550(3)
_cell_measurement_reflns_used    5053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      1.72
_cell_volume                     1286.54(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9032
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.273
_refine_ls_extinction_coef       0.008(3)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.129
_refine_ls_R_factor_gt           0.075
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.4260P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.176
_reflns_number_gt                3148
_reflns_number_total             5102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ha1233.cif
_cod_data_source_block           ha1233
_cod_database_code               2008085