Crystal structure of N-phenyl-2-(pyridin-4-ylcarbonyl)hydrazinecarboxamide with Z′ = 4, C13H12N4O2
Pansuriya, Pramod B.; Patel, Chintan; Friedrich, Holger B.; Maguire, Glenn E. M.; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 649–652; doi:10.1515/ncrs-2015-0229

data_8106966
_publ_section_title
;
 Crystal structure of
 N-phenyl-2-(pyridin-4-ylcarbonyl)hydrazinecarboxamide with Z&#x2032; = 4,
 C13H12N4O2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              649
_journal_page_last               652
_journal_paper_doi               10.1515/ncrs-2015-0229
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C13 H12 N4 O2'
_chemical_formula_weight         256.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   16.2353(11)
_cell_length_b                   16.8474(12)
_cell_length_c                   36.028(2)
_cell_measurement_reflns_used    70312
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      1.13
_cell_volume                     9854.5(11)
_computing_cell_refinement
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_collection
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_molecular_graphics    'OLEX-2 (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            70312
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.973
_diffrn_reflns_theta_min         1.130
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (APEX2, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.861
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00098(17)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   2.578
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.578
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8820
_reflns_number_total             11817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0229_suppl.cif
_cod_data_source_block           isourea
_cod_original_cell_volume        9854.5(12)
_cod_database_code               8106966
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.988
_exptl_absorpt_special_details   n/a
_shelx_res_checksum              96643
_shelx_hkl_checksum              83353
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n