Syntheses, crystal structures, and magnetic properties of a series of cyanide-bridged trinuclear chromate(III)-nickel(II)-chromate(III) complexes based on dicyanidechromate(III) building blocks
Hui Chen; Bao-Xi Miao; Li-Fang Zhang; Guo-Ling Li; Zhong-Hai Ni; Inorganica Chimica Acta 404 (2013) 34–39; doi:

data_1517697
_publ_section_title
;
 Syntheses, crystal structures, and magnetic properties of a series of
 cyanide-bridged trinuclear chromate(III)-nickel(II)-chromate(III)
 complexes based on dicyanidechromate(III) building blocks
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              34
_journal_page_last               39
_journal_volume                  404
_journal_year                    2013
_chemical_formula_moiety         'C50 H48 Cr2 N16 Ni O4, 2(H2 O)'
_chemical_formula_sum            'C50 H52 Cr2 N16 Ni O6'
_chemical_formula_weight         1135.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.443(3)
_cell_length_b                   14.416(3)
_cell_length_c                   13.379(3)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      3.01
_cell_volume                     2770.6(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18211
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0324P)^2^+2.3274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                4501
_reflns_number_total             4802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-404-34-39-1.cif
_cod_data_source_block           bpb
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1517697