Spin crossover in the cyanide-bridged MoVMnIII single-chain magnet containing FeII cations
Jung Hee Yoon; Dae Won Ryu; Sang Yup Choi; Hyoung Chan Kim; Eui Kwan Koh; Jun Tao; Chang Seop Hong; Chem.Commun. 47 (2011) 10416–; doi:10.1039/c1cc13627e

data_7106847
_publ_section_title
;
 Spin crossover in the cyanide-bridged MoVMnIII single-chain magnet
 containing FeII cations
;
_journal_name_full               Chem.Commun.
_journal_page_first              10416
_journal_paper_doi               10.1039/c1cc13627e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C62 H80 Br2 Cd Mn Mo N22 O9'
_chemical_formula_weight         1700.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     constr
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                94.227(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7993(9)
_cell_length_b                   14.0068(11)
_cell_length_c                   24.4363(19)
_cell_measurement_reflns_used    8848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.843
_cell_measurement_theta_min      2.450
_cell_volume                     3686.3(5)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.594
_diffrn_measured_fraction_theta_max 0.604
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scan'
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.2190
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19854
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.39
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.7396
_exptl_absorpt_correction_T_min  0.5669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1726
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.591
_refine_diff_density_min         -2.948
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         13447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0850
_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^)+(0.1090P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2669
_reflns_number_gt                6807
_reflns_number_total             13447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13627e.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106847