Effect of the Semirigid Capping Ligand on the Structure Formation of Cyano-Bridged Bimetallic Assemblies: Syntheses, Crystal Structures, and Magnetic Properties
Chen, Xiao-Yan; Shi, Wei; Xia, Jun; Cheng, Peng; Zhao, Bin; Song, Hai-Bin; Wang, Hong-Gen; Yan, Shi-Ping; Liao, Dai-Zheng; Jiang, Zong-Hui; Inorganic Chemistry 44 (2005) 4263–4269; doi:10.1021/ic050099g

data_4331492
_publ_section_title
;
 Effect of the Semirigid Capping Ligand on the Structure Formation of
 Cyano-Bridged Bimetallic Assemblies:&#x00A0; Syntheses, Crystal
 Structures, and Magnetic Properties
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4263
_journal_page_last               4269
_journal_paper_doi               10.1021/ic050099g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H16 Co N12 Ni'
_chemical_formula_weight         518.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.215(7)
_cell_length_b                   9.376(5)
_cell_length_c                   16.615(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2214(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5630
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1059
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.326
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                689
_reflns_number_total             1059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050099gsup3.cif
_cod_data_source_block           030307a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2215(2)
_cod_database_code               4331492