Investigation of the light-induced electron-transfer-coupled spin transition in a cyanide-bridged [Co2Fe2] complex by X-ray diffraction and absorption measurements
Sekine, Yoshihiro; Nihei, Masayuki; Kumai, Reiji; Nakao, Hironori; Murakami, Youichi; Oshio, Hiroki; Inorg. Chem. Front. 1 (2014) 540–; doi:10.1039/C4QI00074A

data_4348231
_publ_section_title
;
 Investigation of the light-induced electron-transfer-coupled spin
 transition in a cyanide-bridged [Co2Fe2] complex by X-ray diffraction and
 absorption measurements
;
_journal_issue                   7
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              540
_journal_paper_doi               10.1039/C4QI00074A
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C110 H148 B2 Co2 F12 Fe2 N26 O2 P2'
_chemical_formula_weight         2407.66
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 114.159(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.56(3)
_cell_length_b                   19.67(2)
_cell_length_c                   29.88(4)
_cell_measurement_temperature    24(2)
_cell_volume                     13171(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      24(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.2384
_diffrn_reflns_av_sigmaI/netI    0.3973
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24967
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.9463
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         9672
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.2931
_refine_ls_R_factor_gt           0.1295
_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^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3066
_refine_ls_wR_factor_ref         0.3882
_reflns_number_gt                3944
_reflns_number_total             9672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00074a2.cif
_cod_data_source_block           a_photo
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        13170(28)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4348231