A mononuclear five-coordinate Co(ii) single molecule magnet with a spin crossover between the S = 1/2 and 3/2 states.
Chen, Lei; Song, Jingbo; Zhao, Wen; Yi, Gangji; Zhou, Zhikuan; Yuan, Aihua; Song, You; Wang, Zhenxing; Ouyang, Zhong-Wen; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16596–16602; doi:10.1039/c8dt03783c

data_7047868
_publ_section_title
;
 A mononuclear five-coordinate Co(ii) single molecule magnet with a spin
 crossover between the S = 1/2 and 3/2 states.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16596
_journal_page_last               16602
_journal_paper_doi               10.1039/c8dt03783c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C28 H36 Br2 Co N4'
_chemical_formula_weight         647.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-18 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.368(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   14.9295(15)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.45
_cell_volume                     2965.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0742
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 0.967
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_diffrn_reflns_theta_max         25.012
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_exptl_absorpt_coefficient_mu    3.296
_exptl_absorpt_correction_T_max  0.3917
_exptl_absorpt_correction_T_min  0.3382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       platelike
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
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_refine_diff_density_min         -1.048
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_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2530
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1315P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.2066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2005
_reflns_number_total             2530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03783c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7047868--7047869.cif.'
_cod_database_code               7047868
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.338
_shelx_estimated_absorpt_t_max   0.392
_shelx_res_checksum              79660