X-ray-induced phase transitions by selective excitation of heterometal ions in a cyanide-bridged Fe-Co molecular square
Yoshihiro Sekine; Masayuki Nihei; Reiji Kumai; Hironori Nakao; Youichi Murakami; Hiroki Oshio; Chem.Commun. 50 (2014) 4050–; doi:10.1039/C3CC48820A

data_7112199
_publ_section_title
;
 X-ray-induced phase transitions by selective excitation of heterometal
 ions in a cyanide-bridged Fe-Co molecular square
;
_journal_name_full               Chem.Commun.
_journal_page_first              4050
_journal_paper_doi               10.1039/C3CC48820A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C108 H140 B2 Co2 Fe2 N26, 2(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C110 H148 B2 Co2 F12 Fe2 N26 O2 P2'
_chemical_formula_weight         2407.66
_chemical_name_systematic
;
 ?
;
_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                 113.266(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.682(4)
_cell_length_b                   18.626(3)
_cell_length_c                   29.150(5)
_cell_measurement_temperature    24(2)
_cell_volume                     12311(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27381
_diffrn_reflns_theta_full        24.30
_diffrn_reflns_theta_max         24.30
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.9427
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.299
_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         2.307
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         9975
_refine_ls_number_restraints     495
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1195P)^2^+69.1385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2289
_reflns_number_gt                7034
_reflns_number_total             9975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48820a.txt
_cod_data_source_block           LS
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7112199