A Tetranuclear CrIIINiII3 Cyano-Bridged Complex Based on M(tacn) Derivative Building Blocks
Jean-Noël Rebilly; Laure Catala; Eric Rivière; Régis Guillot; Wolfgang Wernsdorfer; Talal Mallah; Inorganic Chemistry 44 (2005) 8194–8196; doi:10.1021/ic0514391

data_4310017
_publ_section_title
;
A Tetranuclear CrIIINiII3 Cyano-Bridged Complex Based on M(tacn) Derivative
Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8194
_journal_page_last               8196
_journal_paper_doi               10.1021/ic0514391
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C50 H88 Cl4 Cr0.67 N10 Ni2 O12'
_chemical_formula_weight         1315.17
_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                68.4360(10)
_cell_angle_beta                 66.7440(10)
_cell_angle_gamma                82.9780(10)
_cell_formula_units_Z            2
_cell_length_a                   17.2543(3)
_cell_length_b                   17.8334(4)
_cell_length_c                   19.3734(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5091.73(19)
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44811
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.871
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2082
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         23186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.333
_refine_ls_shift/su_mean         0.087
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1022P)^2^+4.0747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                16020
_reflns_number_total             23186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0514391si20050929_021811.cif
_cod_data_source_block           CrNi3Cl3
_cod_original_cell_volume        5091.73(18)
_cod_database_code               4310017