Syntheses, structures and properties of copper(II) and cobalt(II) complexes with 5(3)-amino-2-chloro-3(5)-methylpyridine isomer cations
Shakirova, Olga; Protsenko, Alexandra; Protsenko, Alexander; Kuratieva, Natalia; Fowles, Samantha; Turnbull, Mark M.; Inorganica Chimica Acta 500 (2020) 119246–; doi:10.1016/j.ica.2019.119246

data_1565660
_publ_section_title
;
 Syntheses, structures and properties of copper(II) and cobalt(II)
 complexes with 5(3)-amino-2-chloro-3(5)-methylpyridine isomer cations
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119246
_journal_paper_doi               10.1016/j.ica.2019.119246
_journal_volume                  500
_journal_year                    2020
_chemical_formula_moiety         '2(C6 H8 Cl N2), Cl4 Co'
_chemical_formula_sum            'C12 H16 Cl6 Co N4'
_chemical_formula_weight         487.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.253(7)
_cell_angle_beta                 95.743(8)
_cell_angle_gamma                111.363(6)
_cell_formula_units_Z            2
_cell_length_a                   7.3697(18)
_cell_length_b                   9.367(2)
_cell_length_c                   14.889(4)
_cell_measurement_reflns_used    5975
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.34
_cell_volume                     949.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8670
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.441
_diffrn_reflns_theta_min         2.620
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       prism
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0235P)^2^+0.3122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4342
_reflns_number_total             4722
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2020-500-119246.cif
_cod_data_source_block           shak121
_cod_database_code               1565660
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.873