Magneto-structural correlation of hexakis-dmso cobalt( <scp>ii</scp> ) complex
Sakiyama, Hiroshi; Sudo, Reiji; Abiko, Takaaki; Yoshioka, Daisuke; Mitsuhashi, Ryoji; Omote, Masataka; Mikuriya, Masahiro; Yoshitake, Megumi; Koikawa, Masayuki; Dalton Transactions 46 (2017) 16306–16314; doi:10.1039/C7DT03269B

data_1547844
_publ_section_title
;
 Magneto-structural correlation of hexakis-dmso cobalt( <scp>ii</scp> )
 complex
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              16306
_journal_page_last               16314
_journal_paper_doi               10.1039/C7DT03269B
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C12 H36 Co O6 S6, 2(C24 H20 B)'
_chemical_formula_sum            'C60 H76 B2 Co O6 S6'
_chemical_formula_weight         1166.11
_chemical_name_systematic        '[Co(dmso)6](BPh4)2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-04 deposited with the CCDC.
2017-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                62.0810(10)
_cell_angle_beta                 62.8030(10)
_cell_angle_gamma                89.8700(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7254(10)
_cell_length_b                   12.9133(11)
_cell_length_c                   12.9402(10)
_cell_measurement_reflns_used    1768
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.55
_cell_measurement_theta_min      2.97
_cell_volume                     1609.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10714
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.549
_diffrn_reflns_theta_min         1.853
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       prism
_exptl_crystal_F_000             617
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7544
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4097
_reflns_number_total             7544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03269b2.cif
_cod_data_source_block           HS12161m_0m
_cod_database_code               1547844
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              66005