Crystal structure of 1-phenyl-N′-(1-phenyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl)-5-(thiophen-2-yl)-1H-pyrazole-3-carbohydrazide, C28H20N6O2S2
Baashen, Mohammed; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 617–619; doi:10.1515/ncrs-2017-0375

data_8106235
_publ_section_title
;
 Crystal structure of
 1-phenyl-N&#x2032;-(1-phenyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl)-5-(thiophen-2-yl)-1H-pyrazole-3-carbohydrazide,
 C28H20N6O2S2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              617
_journal_page_last               619
_journal_paper_doi               10.1515/ncrs-2017-0375
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C28 H20 N6 O2 S2'
_chemical_formula_sum            'C28 H20 N6 O2 S2'
_chemical_formula_weight         536.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                112.842(6)
_cell_angle_beta                 91.963(4)
_cell_angle_gamma                116.129(6)
_cell_formula_units_Z            2
_cell_length_a                   10.6738(6)
_cell_length_b                   11.7869(7)
_cell_length_c                   12.5381(7)
_cell_measurement_reflns_used    3825
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2580
_cell_measurement_theta_min      4.9620
_cell_volume                     1264.38(17)
_computing_cell_refinement       'CrysAlis PRO [9]'
_computing_data_collection       'CrysAlis PRO [9]'
_computing_data_reduction        'CrysAlis PRO [9]'
_computing_molecular_graphics    'ORTEP-3 for Windows [12]'
_computing_publication_material  'WinGX [12] and CHEMDRAW Ultra [13]'
_computing_structure_refinement  'SHELXL [11]'
_computing_structure_solution    'SHELXS [10]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10719
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.680
_diffrn_reflns_theta_min         3.389
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       needle
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.151
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6002
_refine_ls_number_restraints     440
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.5224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4380
_reflns_number_total             6002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0375_suppl.cif
_cod_data_source_block           bmk1568
_cod_original_cell_volume        1264.38(15)
_cod_database_code               8106235
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              96460
_shelx_hkl_checksum              40433
_publcif_funding_html
;
;