Syntheses, Structures, and Magnetic Properties of Low-Dimensional Heterometallic Complexes Based on the Versatile Building Block [(Tp)Cr(CN)3]-
Min-Xia Yao; Zheng-You Wei; Zhi-Guo Gu; Qi Zheng; Yan Xu; Jing-Lin Zuo; Inorganic Chemistry 50 (2011) 8636–8644; doi:10.1021/ic2011875

data_4326177
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Low-Dimensional
 Heterometallic Complexes Based on the Versatile Building Block
 [(Tp)Cr(CN)3]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8636
_journal_page_last               8644
_journal_paper_doi               10.1021/ic2011875
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C189 H309 B9 Cl9 Cr9 Cu9 N108 O51'
_chemical_formula_weight         6366.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   34.6504(9)
_cell_length_b                   34.6504(9)
_cell_length_c                   23.2241(12)
_cell_measurement_temperature    291(2)
_cell_volume                     24148.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42586
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.8873
_exptl_absorpt_correction_T_min  0.8067
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             9846
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.023(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         9091
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                7712
_reflns_number_total             9091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2011875_si_002_1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               4326177