1D to 3D Heterobimetallic Complexes Tuned by Cyanide Precursors: Synthesis, Crystal Structures, and Magnetic Properties.
Zhang, Daopeng; Si, Weijiang; Wang, Ping; Chen, Xia; Jiang, Jianzhuang; Inorganic chemistry 53 (2014) 3494–; doi:10.1021/ic4029386

data_4337878
_publ_section_title
;
 1D to 3D Heterobimetallic Complexes Tuned by Cyanide Precursors:
 Synthesis, Crystal Structures, and Magnetic Properties.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3494
_journal_paper_doi               10.1021/ic4029386
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C57 H66 Cr2 N24 Ni3, 7(H2 O)'
_chemical_formula_sum            'C57 H80 Cr2 N24 Ni3 O7'
_chemical_formula_weight         1493.58
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.2400(10)
_cell_angle_beta                 91.1160(10)
_cell_angle_gamma                105.4670(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2803(8)
_cell_length_b                   16.4227(11)
_cell_length_c                   20.3742(14)
_cell_measurement_reflns_used    2147
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.231
_cell_measurement_theta_min      2.452
_cell_volume                     3593.5(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17960
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.8227
_exptl_absorpt_correction_T_min  0.7429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.775
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0688
_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^)+(0.1438P)^2^+3.0010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                9139
_reflns_number_total             12535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4029386_si_004.cif
_cod_data_source_block           Cr
_cod_depositor_comments
'Adding full bibliography for 4337877--4337881.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337878