The crystal structure of (E)-2-((2-(o-tolylcarbamothioyl)hydrazono)methyl)benzoic acid, C16H15N3O2S
Xi-Shi, Tai; Peng-Fei, Li; Qing-Yun, Liu; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 137–138; doi:10.1515/ncrs-2017-0221

data_8106075
_publ_section_title
;
 The crystal structure of
 (E)-2-((2-(o-tolylcarbamothioyl)hydrazono)methyl)benzoic acid,
 C16H15N3O2S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              137
_journal_page_last               138
_journal_paper_doi               10.1515/ncrs-2017-0221
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C16 H15 Cl0 N3 O2 S'
_chemical_formula_weight         313.38
_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   mixed
_cell_angle_alpha                98.75(3)
_cell_angle_beta                 106.34(3)
_cell_angle_gamma                91.18(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6394(15)
_cell_length_b                   9.2445(18)
_cell_length_c                   11.428(2)
_cell_measurement_reflns_used    3461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6345
_cell_measurement_theta_min      2.4532
_cell_volume                     763.7(3)
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7428
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.150
_exptl_absorpt_coefficient_mu    0.222
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0993P)^2^+0.1492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3139
_reflns_number_total             3461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0221_suppl.cif
_cod_data_source_block           ww
_cod_database_code               8106075
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              43941
_shelx_hkl_checksum              24375