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_7047252
_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         'C52 H36 B2 Cl6 Co F8 N6'
_chemical_formula_sum            'C52 H36 B2 Cl6 Co F8 N6'
_chemical_formula_weight         1190.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.0000
_cell_angle_beta                 94.0428(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
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_cell_length_b                   13.1102(5)
_cell_length_c                   20.7558(9)
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_cell_measurement_temperature    100
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_cell_measurement_theta_min      3.04
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_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
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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    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_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'
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_diffrn_reflns_av_R_equivalents  0.0905
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_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68063
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_min         3.044
_diffrn_standards_number         0
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_exptl_crystal_colour            brown
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         11570
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_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+28.1775P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8383
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8dt02367k2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
'Adding full bibliography for 7047247--7047252.cif.'
_cod_original_cell_volume        5067.0(4)
_cod_database_code               7047252
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