Photo- and thermo-induced spin crossover in a cyanide-bridged {Mo^V^~2Fe^II^~2~} rhombus molecule
A. Mondal; Y. Li; L.-M. Chamoreau; M. Seuleiman; L. Rechignat; A. Bousseksou; M.-L. Boillot; R. Lescouēzec; Chem.Commun. 50 (2014) 2893–; doi:10.1039/c3cc49164a

data_7112058
_publ_section_title
;
 Photo- and thermo-induced spin crossover in a cyanide-bridged
 {Mo^V^~2Fe^II^~2~} rhombus molecule
;
_journal_name_full               Chem.Commun.
_journal_page_first              2893
_journal_paper_doi               10.1039/c3cc49164a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C52 H40 Fe2 Mo2 N32 O4, 2(C4 H7 N2), C2 H3 N, 5(H2 O)'
_chemical_formula_sum            'C62 H67 Fe2 Mo2 N37 O9'
_chemical_formula_weight         1778.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.160(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0803(4)
_cell_length_b                   17.4938(6)
_cell_length_c                   17.6157(5)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.33
_cell_volume                     4014.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_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  0.0446
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43140
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_min         2.196
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.112
_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     517
_refine_ls_number_reflns         9462
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+7.6858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6593
_reflns_number_total             9462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc49164a.txt
_cod_data_source_block           am_3a_e_164
_cod_database_code               7112058
_shelxl_version_number           2013-4
_shelx_res_checksum              20081
_shelx_hkl_checksum              89841