Abrupt spin transition in a modified-terpyridine cobalt(ii) complex with a highly-distorted [CoN<sub>6</sub>] core.
Nakaya, Manabu; Ohtani, Ryo; Shin, Jong Won; Nakamura, Masaaki; Lindoy, Leonard F.; Hayami, Shinya; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13809–13814; doi:10.1039/c8dt02367k

data_7047247
_publ_section_title
;
 Abrupt spin transition in a modified-terpyridine cobalt(ii) complex with
 a highly-distorted [CoN<sub>6</sub>] core.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13809
_journal_page_last               13814
_journal_paper_doi               10.1039/c8dt02367k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C56 H50 B2 Co F8 N6 O6'
_chemical_formula_sum            'C56 H50 B2 Co F8 N6 O6'
_chemical_formula_weight         1135.59
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-08-07 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                82.269(4)
_cell_angle_beta                 78.279(5)
_cell_angle_gamma                86.970(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0394(12)
_cell_length_b                   14.364(2)
_cell_length_c                   20.975(3)
_cell_measurement_reflns_used    15577
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.01
_cell_volume                     2641.5(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40711
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.000
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1170.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     716
_refine_ls_number_reflns         12081
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.1148
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1215P)^2^+4.0514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2810
_refine_ls_wR_factor_ref         0.3221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6480
_reflns_number_total             12081
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8dt02367k2.cif
_cod_data_source_block           Solvated_273K
_cod_depositor_comments
'Adding full bibliography for 7047247--7047252.cif.'
_cod_database_code               7047247
_shelx_res_checksum              50421