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_2021756
_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          '[Cd (C4 H2 NO2 S)2 (H2 O)2]'
_chemical_formula_moiety         'C8 H8 Cd N2 O6 S2'
_chemical_formula_sum            'C8 H8 Cd N2 O6 S2'
_chemical_formula_weight         404.68
_chemical_name_systematic
;
Diaquabis(thiazole-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)cadmium(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                 109.281(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0198(5)
_cell_length_b                   19.052(2)
_cell_length_c                   6.8982(7)
_cell_measurement_reflns_used    5602
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.15
_cell_volume                     622.72(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_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            4992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.152
_diffrn_reflns_theta_min         2.138
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.837
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                1458
_reflns_number_total             1673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3320sup1.cif
_cod_data_source_block           Cd-2tza
_cod_original_cell_volume        622.71(11)
_cod_database_code               2021756
_cod_database_fobs_code          2021756
_shelx_estimated_absorpt_t_min   0.485
_shelx_estimated_absorpt_t_max   0.849
_shelx_hkl_checksum              9451
_shelx_res_checksum              97000