Computational Study of the Formation of Short Centrosymmetric N–H···S Supramolecular Synthon and Related Weak Interactions in Crystalline 1,2,4-Triazoles
Dey, Dhananjay; Mohan, T. P.; Vishalakshi, B.; Chopra, Deepak; Crystal Growth & Design 14 (2014) 5881–; doi:10.1021/cg501103c

data_4512114
_publ_section_title
;
 Computational Study of the Formation of Short Centrosymmetric
 N--H&#x00B7;&#x00B7;&#x00B7;S Supramolecular Synthon and Related Weak
 Interactions in Crystalline 1,2,4-Triazoles
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5881
_journal_paper_doi               10.1021/cg501103c
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C21 H14 Cl F N4 O S'
_chemical_formula_weight         424.87
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.263(2)
_cell_angle_beta                 91.897(2)
_cell_angle_gamma                108.972(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6141(6)
_cell_length_b                   9.9322(7)
_cell_length_c                   22.0885(15)
_cell_measurement_temperature    298(2)
_cell_volume                     1992.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            76106
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9377
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         10738
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0745P)^2^+0.9640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                6926
_reflns_number_total             10738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501103c_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 4512114--4512116.cif.'
_cod_database_code               4512114