Structure, magnetic anisotropy and relaxation behavior of seven-coordinate Co(ii) single-ion magnets perturbed by counter-anions.
Yi, Gangji; Zhang, Chunyang; Zhao, Wen; Cui, Huihui; Chen, Lei; Wang, Zhenxing; Chen, Xue-Tai; Yuan, Aihua; Liu, Yuan-Zhong; Ouyang, Zhong-Wen; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7620–7627; doi:10.1039/d0dt01232g

data_7704418
_publ_section_title
;
 Structure, magnetic anisotropy and relaxation behavior of
 seven-coordinate Co(ii) single-ion magnets perturbed by counter-anions.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7620
_journal_page_last               7627
_journal_paper_doi               10.1039/d0dt01232g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C31 H31 Co F12 N7 P2'
_chemical_formula_weight         850.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-12 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6301(11)
_cell_length_b                   17.5943(10)
_cell_length_c                   19.3260(11)
_cell_measurement_reflns_used    18256
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.221
_cell_measurement_theta_min      2.517
_cell_volume                     7014.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIMOND(Brandenburg & Putz, 2005)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63238
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         1.974
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 4390 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         15876
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0858P)^2^+1.6506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                12044
_reflns_number_total             15876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01232g3.cif
_cod_data_source_block           3-PF6
_cod_depositor_comments
'Adding full bibliography for 7704416--7704418.cif.'
_cod_database_code               7704418
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.911
_shelx_res_checksum              42925