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_4326178
_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            'C31.5 H42.75 B Co Cr Cu N10.25 O9 P3'
_chemical_formula_weight         987.20
_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                 106.0110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.292(3)
_cell_length_b                   11.8118(11)
_cell_length_c                   25.210(2)
_cell_measurement_temperature    296(2)
_cell_volume                     9529.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34406
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_correction_T_min  0.8632
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9160
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1234P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                5327
_reflns_number_total             9160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2011875_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        9529.0(16)
_cod_original_formula_sum        'C31.50 H42.75 B Co Cr Cu N10.25 O9 P3'
_cod_database_code               4326178