Crystal structure of a dinuclear Co^II^ complex with bridging fluoride ligands: di-μ-fluorido-bis{tris[(6-methylpyridin-2-yl)methyl]amine}dicobalt(II) bis(tetrafluoridoborate)
Inomata, Masataka; Suenaga, Yusaku; Acta Crystallographica Section E 70 (2014) m359–m360; doi:10.1107/S1600536814021631

data_2240043
_publ_section_title
;
 Crystal structure of a dinuclear Co^II^ complex with bridging fluoride
 ligands:
 di-\m-fluorido-bis{tris[(6-methylpyridin-2-yl)methyl]amine}dicobalt(II)
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           IS5368
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m359
_journal_page_last               m360
_journal_paper_doi               10.1107/S1600536814021631
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co2 F2 (C21 H24 N4)2] (B F4)2'
_chemical_formula_moiety         'C42 H48 Co2 F2 N8 2+, 2(B F4 -)'
_chemical_formula_sum            'C42 H48 B2 Co2 F10 N8'
_chemical_formula_weight         994.36
_chemical_name_systematic
;
Di-\m-fluorido-bis{tris[(6-methylpyridin-2-yl)methyl)amine}dicobalt(II)
bis(tetrafluoridoborate)
;
_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_creation_method           'by CrystalStructure 4.1'
_cell_angle_alpha                64.91(5)
_cell_angle_beta                 82.04(6)
_cell_angle_gamma                87.98(7)
_cell_formula_units_Z            1
_cell_length_a                   8.7884(17)
_cell_length_b                   11.334(4)
_cell_length_c                   11.897(2)
_cell_measurement_reflns_used    1627
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.03
_cell_volume                     1062.5(7)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2014)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8221
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         3.030
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             510.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                3660
_reflns_number_total             4623
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is5368sup1.cif
_cod_data_source_block           I
_cod_database_code               2240043
_cod_database_fobs_code          2240043