Crystal structure, magnetic properties and theoretical study of a bithiazolebis(oxamate)-containing [NiII3] helicate
Kalinke, Lucas H. G.; Silva, Mariany S.; Rabelo, Renato; Valdo, Ana K.; Martins, Felipe T.; Moliner, Nicolás; Julve, Miguel; Lloret, Francesc; Cano, Joan; Cangussu, Danielle; New Journal of Chemistry 48 (2024) 1971–1982; doi:10.1039/D3NJ04701F

data_7062953
_publ_section_title
;
 Crystal structure, magnetic properties and theoretical study of a
 bithiazolebis(oxamate)-containing [NiII3] helicate
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1971
_journal_page_last               1982
_journal_paper_doi               10.1039/D3NJ04701F
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C30 H26 N12 Na6 Ni3 O28 S6'
_chemical_formula_weight         1509.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-03-13 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.632(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.345(15)
_cell_length_b                   10.413(5)
_cell_length_c                   18.328(9)
_cell_measurement_reflns_used    26745
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.070
_cell_measurement_theta_min      2.082
_cell_volume                     5443(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_type            'Bruker PHOTON II CPA'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26745
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.070
_diffrn_reflns_theta_min         2.082
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       plate
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0571
_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^)+(0.1015P)^2^+31.8898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3666
_reflns_number_total             4811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04701f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7062953.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062953
_shelxl_version_number           2014-3
_shelx_res_checksum              54032