Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state
Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe; Chemical Science 4 (2013) 2463–; doi:10.1039/c3sc22069a

data_1514651
_publ_section_title
;
 Spin crossover or intra-molecular electron transfer in a cyanido-bridged
 Fe/Co dinuclear dumbbell: a matter of state
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2463
_journal_paper_doi               10.1039/c3sc22069a
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C29 H27 Co N5 O, 2(B F4)'
_chemical_formula_sum            'C29 H27 B2 Co F8 N5 O'
_chemical_formula_weight         694.11
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.033(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.346(5)
_cell_length_b                   12.362(5)
_cell_length_c                   12.855(4)
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.20
_cell_volume                     2936.7(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19792
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+2.0883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                3797
_reflns_number_total             4285
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3sc22069a.txt
_cod_data_source_block           compound2
_cod_original_cell_volume        2936.5(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1514651