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_7112200
_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                 115.207(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.639(2)
_cell_length_b                   19.1926(16)
_cell_length_c                   29.908(2)
_cell_measurement_temperature    14(2)
_cell_volume                     12796.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      14(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  'IP area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19994
_diffrn_reflns_theta_full        36.91
_diffrn_reflns_theta_max         36.91
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.7647
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.896
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.446
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         9517
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.482
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.1070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3193
_refine_ls_wR_factor_ref         0.3334
_reflns_number_gt                7770
_reflns_number_total             9517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48820a.txt
_cod_data_source_block           a_x-ray
_cod_original_cell_volume        12796.4(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7112200