Sodium 1-(4-chlorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 3 (2018) x181127–; doi:10.1107/S2414314618011276

data_1549793
_publ_section_title
;
 Sodium 1-(4-chlorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
;
_journal_coeditor_code           HB4252
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x181127
_journal_paper_doi               10.1107/S2414314618011276
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'Na +, C10 H7 Cl N3 O2 -'
_chemical_formula_moiety         'Na +, C10 H7 Cl N3 O2 -'
_chemical_formula_sum            'C10 H7 Cl N3 Na O2'
_chemical_formula_weight         259.63
_chemical_name_systematic
;
Sodium 1-(4-chlorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 92.711(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6462(8)
_cell_length_b                   6.3754(4)
_cell_length_c                   14.7003(9)
_cell_measurement_reflns_used    2649
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2160
_cell_measurement_theta_min      3.4650
_cell_volume                     1090.26(12)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and WinGX (Farrugia, 2012)
;
_computing_publication_material
;
ORTEP-3 for Windows (Farrugia, 2012), WinGX (Farrugia, 2012) and
CHEMDRAW Ultra (Cambridge Soft, 2001)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8333
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.667
_diffrn_reflns_theta_min         3.210
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0446P)^2^+0.2829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                1875
_reflns_number_total             2665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4252sup1.cif
_cod_data_source_block           I
_cod_database_code               1549793
_cod_database_fobs_code          1549793
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.972
_shelx_hkl_checksum              21419
_shelx_res_checksum              35251