Crystal structure of 2-chloro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]nicotinamide, C14H8ClFN4OS
Hui-Ming Huang; Shi-Yuan Luo; Fang Xiong; Bin-Hai Kuang; Shao-Hua Li; Cheng-Mei Liu; Guo-Gang Tu; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 201–; doi:

data_8102419
_publ_section_title
;
 Crystal structure of
 2-chloro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]nicotinamide,
 C14H8ClFN4OS
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              201
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C14 H8 Cl F N4 O S'
_chemical_formula_sum            'C14 H8 Cl F N4 O S'
_chemical_formula_weight         334.75
_chemical_name_systematic
; 
2-Chloro-N-[5-(4-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-nicotinamide 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-12-23 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.137(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.451(4)
_cell_length_b                   19.628(9)
_cell_length_c                   10.519(5)
_cell_measurement_reflns_used    2223
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.31
_cell_volume                     1444.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8573
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                1599
_reflns_number_total             2492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2533.cff
_cod_data_source_block           081205
_cod_original_cell_volume        1444.5(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8102419