Crystal structures and Hirshfeld surface analysis of transition-metal complexes of 1,3-azolecarboxylic acids
Meundaeng, Natthaya; Prior, Timothy John; Rujiwatra, Apinpus; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619011525

data_2021754
_publ_section_title
;
 Crystal structures and Hirshfeld surface analysis of transition-metal
 complexes of 1,3-azolecarboxylic acids
;
_journal_coeditor_code           FN3320
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619011525
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Co (C4 H2 N O2 S)2 (H2 O)2]'
_chemical_formula_moiety         'C8 H8 Co N2 O6 S2'
_chemical_formula_sum            'C8 H8 Co N2 O6 S2'
_chemical_formula_weight         351.21
_chemical_name_systematic
;
Diaquabis(thiazole-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)cobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.517(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0481(4)
_cell_length_b                   18.633(2)
_cell_length_c                   6.7533(6)
_cell_measurement_reflns_used    4872
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.2
_cell_volume                     598.73(10)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_reduction
;
SORTAV (Blessing, 1987, 1989)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4040
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.145
_diffrn_reflns_theta_min         2.186
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_description       Block
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0344P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                1382
_reflns_number_total             1606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3320sup1.cif
_cod_data_source_block           Co-2tza
_cod_database_code               2021754
_cod_database_fobs_code          2021754
_shelx_estimated_absorpt_t_min   0.465
_shelx_estimated_absorpt_t_max   0.749
_shelx_hkl_checksum              79986
_shelx_res_checksum              49196