Syntheses, crystal structures and magnetic properties of three cyano-bridged trinuclear clusters based on modified hexacyanometalates building blocksOriginal
Hongbo Zhou; Qian Zhang; Yuqi Yang; Yan Xu; Hu Zhou; Xiaoping Shen; Inorganica Chimica Acta 402 (2013) 97–103; doi:

data_1517153
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of three
 cyano-bridged trinuclear clusters based on modified hexacyanometalates
 building blocksOriginal
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              97
_journal_page_last               103
_journal_volume                  402
_journal_year                    2013
_chemical_formula_sum            'C56 H50 Cr2 Mn N16 O9'
_chemical_formula_weight         1250.06
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.879(2)
_cell_angle_beta                 106.332(2)
_cell_angle_gamma                99.132(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5836(14)
_cell_length_b                   13.7161(14)
_cell_length_c                   17.2994(18)
_cell_measurement_reflns_used    3648
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.947
_cell_measurement_theta_min      2.2845
_cell_volume                     3032.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22152
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         10592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                6004
_reflns_number_total             10592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-97-103-1.cif
_cod_data_source_block           1
_cod_database_code               1517153