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_4326180
_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            'C36 H25 B Cl Cr Mn N13 O4'
_chemical_formula_weight         856.89
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.8320(10)
_cell_angle_beta                 70.4820(10)
_cell_angle_gamma                67.1830(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9684(10)
_cell_length_b                   12.9945(11)
_cell_length_c                   13.6671(11)
_cell_measurement_temperature    296(2)
_cell_volume                     1894.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9885
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.9089
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0020P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                3369
_reflns_number_total             6744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2011875_si_002_4.cif
_cod_data_source_block           4
_cod_database_code               4326180