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_7047250
_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                82.411(4)
_cell_angle_beta                 79.044(5)
_cell_angle_gamma                87.210(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9230(6)
_cell_length_b                   14.2250(8)
_cell_length_c                   20.5165(11)
_cell_measurement_reflns_used    14146
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.33
_cell_volume                     2533.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
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_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      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1141
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_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56596
_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_max         30.828
_diffrn_reflns_theta_min         2.038
_diffrn_standards_number         0
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.488
_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         0.97
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         14849
_refine_ls_number_restraints     2
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1151P)^2^+0.8889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11290
_reflns_number_total             14849
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8dt02367k2.cif
_cod_data_source_block           Solvated_1_100K
_cod_depositor_comments
'Adding full bibliography for 7047247--7047252.cif.'
_cod_database_code               7047250
_shelx_res_checksum              3565