7-(4-Fluorobenzylidene)-3-(4-fluorophenyl)-N-phenyl-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbothioamide–dimethylformamide (2/1), C27H23F2N3S, 0.5(C3H7NO)
Aldosari, Obaid Fahad; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 1141–1143; doi:10.1515/ncrs-2019-0261

data_8105959
_publ_section_title
;
 7-(4-Fluorobenzylidene)-3-(4-fluorophenyl)-N-phenyl-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbothioamide--dimethylformamide
 (2/1), C27H23F2N3S, 0.5(C3H7NO)
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1141
_journal_page_last               1143
_journal_paper_doi               10.1515/ncrs-2019-0261
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C27 H23 F2 N3 S, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C28.5 H26.5 F2 N3.5 O0.5 S'
_chemical_formula_weight         496.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 91.741(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.1579(10)
_cell_length_b                   9.9356(4)
_cell_length_c                   20.1799(7)
_cell_measurement_reflns_used    7413
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.1620
_cell_measurement_theta_min      3.2970
_cell_volume                     5041.8(3)
_computing_cell_refinement       'CrysAlis PRO [7]'
_computing_data_collection       'CrysAlis PRO [7]'
_computing_data_reduction        'CrysAlis PRO [7]'
_computing_molecular_graphics    'ORTEP-3 for Windows [10]'
_computing_publication_material  'ORTEP-3 for Windows [10]'
_computing_structure_refinement  'SHELXL [9]'
_computing_structure_solution    'SHELXS [8]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_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  0.0348
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23341
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.897
_diffrn_reflns_theta_min         2.973
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.307
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6338
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0530P)^2^+2.7606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4290
_reflns_number_total             6338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0261_suppl.cif
_cod_data_source_block           bmk1740
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28.50 H26.50 F2 N3.50 O0.50 S'
_cod_database_code               8105959
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              55949
_shelx_hkl_checksum              26119
_publcif_funding_html
;
<span class="funder">
<span class="fundref-name" data-id="">Deanship of Scientific Research
 at Majmaah University</span>
<span class="fundref-subname" data-id=""></span>
<span class="fundref-grant"></span>.
</span>
;