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_2021755
_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          '[Ni (C4 H2 N O2 S)2 (H2 O)2]'
_chemical_formula_moiety         'C8 H8 N2 Ni O6 S2'
_chemical_formula_sum            'C8 H8 N2 Ni O6 S2'
_chemical_formula_weight         350.99
_chemical_name_systematic
;
Diaquabis(thiazole-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)nickel(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                 109.780(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0710(9)
_cell_length_b                   18.239(3)
_cell_length_c                   6.8383(17)
_cell_measurement_reflns_used    4959
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.25
_cell_volume                     595.2(2)
_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 1.000
_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  0.0361
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4011
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.114
_diffrn_reflns_theta_min         2.233
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0372P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                1367
_reflns_number_total             1594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3320sup1.cif
_cod_data_source_block           Ni-2tza
_cod_database_code               2021755
_cod_database_fobs_code          2021755
_shelx_estimated_absorpt_t_min   0.459
_shelx_estimated_absorpt_t_max   0.825
_shelx_hkl_checksum              40836
_shelx_res_checksum              14653