Spin canting and slow magnetic relaxation in mononuclear cobalt(II) sulfadiazine ternary complexes.
Villa-Pérez, Cristian; Zabala-Lekuona, Andoni; Vitorica-Yrezabal, Iñigo J; Seco, José Manuel; Cepeda, Javier; Echeverría, Gustavo Alberto; Soria, Delia Beatriz; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3254–3266; doi:10.1039/d3dt02359a

data_7714963
_publ_section_title
;
 Spin canting and slow magnetic relaxation in mononuclear cobalt(II)
 sulfadiazine ternary complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3254
_journal_page_last               3266
_journal_paper_doi               10.1039/d3dt02359a
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Co1, (C12 H8 N2), (C10 H9 N4 O2 S1)2'
_chemical_formula_sum            'C32 H26 Co N10 O4 S2'
_chemical_formula_weight         737.68
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-10-22T16:26:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-10-22 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1595(7)
_cell_length_b                   17.8542(11)
_cell_length_c                   16.0849(8)
_cell_measurement_reflns_used    2015
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.173
_cell_measurement_theta_min      3.858
_cell_volume                     3204.8(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0532188
_diffrn_orient_matrix_UB_12      0.0181759
_diffrn_orient_matrix_UB_13      0.0131701
_diffrn_orient_matrix_UB_21      -0.0338144
_diffrn_orient_matrix_UB_22      -0.0321215
_diffrn_orient_matrix_UB_23      -0.0111057
_diffrn_orient_matrix_UB_31      0.0079824
_diffrn_orient_matrix_UB_32      -0.0147108
_diffrn_orient_matrix_UB_33      0.0405915
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10260
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.721
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.824
_diffrn_reflns_theta_min         3.185
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.93341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 1227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6048
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.0847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_full    0.764
_reflns_Friedel_fraction_max     0.575
_reflns_number_gt                4095
_reflns_number_total             6048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02359a2.cif
_cod_data_source_block           sdzco7
_cod_depositor_comments
'Adding full bibliography for 7714962--7714964.cif.'
_cod_database_code               7714963
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.947
_shelx_res_checksum              59112
_shelx_hkl_checksum              29637