Hydrogen-bonded chains in 3,5-bis(4-fluorophenyl)-1-phenyl-1<i>H</i>-pyrazole and complex hydrogen-bonded sheets in (5<i>RS</i>,6<i>SR</i>)-6-(4-fluorobenzoyl)-5-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5,6-dihydro-4<i>H</i>-1,3,4-oxadiazine <i>N</i>,<i>N</i>-dimethylformamide monosolvate
Samshuddin, Seranthimata; Jasinski, Jerry P.; Golen, James A.; Narayana, Badiadka; Yathirajan, Hemmige S.; Glidewell, Christopher; Acta Crystallographica Section C 70 (2014) –; doi:10.1107/S2053229614017707

data_2019645
_publ_section_title
;
 Hydrogen-bonded chains in
 3,5-bis(4-fluorophenyl)-1-phenyl-1<i>H</i>-pyrazole and complex
 hydrogen-bonded sheets in
 (5<i>RS</i>,6<i>SR</i>)-6-(4-fluorobenzoyl)-5-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5,6-dihydro-4<i>H</i>-1,3,4-oxadiazine
 <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_journal_coeditor_code           SK3555
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614017707
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H14 F2 N2'
_chemical_formula_moiety         'C21 H14 F2 N2'
_chemical_formula_sum            'C21 H14 F2 N2'
_chemical_formula_weight         332.34
_chemical_name_systematic
;
3,5-Bis(4-fluorophenyl)-1-phenyl-1<i>H</i>-pyrazole
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2014
_cell_angle_alpha                90
_cell_angle_beta                 97.700(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.729(2)
_cell_length_b                   10.4118(7)
_cell_length_c                   10.1697(6)
_cell_measurement_reflns_used    3279
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.964
_cell_measurement_theta_min      4.473
_cell_volume                     3329.3(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2014) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5609
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.985
_diffrn_reflns_theta_min         4.473
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0660
_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^)+(0.1381P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                2550
_reflns_number_total             3034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3555sup1.cif
_cod_data_source_block           I
_cod_database_code               2019645
_cod_database_fobs_code          2019645
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              72831
_shelx_res_checksum              50619
_shelxl_version_number           2.014