Diazine based ligand supported CoII3 and CoII4 coordination complexes: role of anions
Sikdar, Yeasin; Goswami, Ranadip; Modak, Ritwik; Basak, Megha; Heras Ojea, María José; Murrie, Mark; Goswami, Sanchita; New Journal of Chemistry 42 (2018) 17587–; doi:10.1039/C8NJ02955E

data_7057740
_publ_section_title
;
 Diazine based ligand supported CoII3 and CoII4 coordination complexes:
 role of anions
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17587
_journal_paper_doi               10.1039/C8NJ02955E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C50 H50 Br2 Co4 N6 O14'
_chemical_formula_sum            'C50 H50 Br2 Co4 N6 O14'
_chemical_formula_weight         1354.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-09-14 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.176(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.667(3)
_cell_length_b                   18.919(4)
_cell_length_c                   17.862(4)
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.3
_cell_volume                     5226.6(19)
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_unetI/netI     0.1669
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38277
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.526
_diffrn_reflns_theta_min         1.317
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Solvent diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         9580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0424P)^2^+1.6214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5109
_reflns_number_total             9752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02955e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7057739--7057743.cif.'
_cod_original_cell_volume        5226.5(18)
_cod_database_code               7057740
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              54956
_shelx_hkl_checksum              23975