Water Displacement by Cyanogold Complexes in Binuclear Nickel(II) Compounds Based on Bridging Oxalate. Synthesis, Structural Diversity, Magnetic Properties, and DFT Calculations
Pablo Vitoria; Iñaki Muga; Juan M. Gutiérrez-Zorrilla; Antonio Luque; Pascual Román; Luis Lezama; F. Javier Zúniga; Javier I. Beitia; Inorganic Chemistry 42 (2003) 960–969; doi:10.1021/ic0203217

data_4313080
_publ_section_title
;
 Water Displacement by Cyanogold Complexes in Binuclear Nickel(II)
 Compounds Based on Bridging Oxalate. Synthesis, Structural Diversity,
 Magnetic Properties, and DFT Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              960
_journal_page_last               969
_journal_paper_doi               10.1021/ic0203217
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H26 Au2 N10 Ni2 O4'
_chemical_formula_sum            'C14 H26 Au2 N10 Ni2 O4'
_chemical_formula_weight         909.8
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-04-02T15:41:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.532(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5353(8)
_cell_length_b                   10.3862(14)
_cell_length_c                   12.5381(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      10.28
_cell_measurement_wavelength     0.71073
_cell_volume                     1248.1(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
   x-axis points to radiation source
   the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.29923E-1
_diffrn_orient_matrix_UB_12      0.05477
_diffrn_orient_matrix_UB_13      -0.50987E-1
_diffrn_orient_matrix_UB_21      0.80989E-1
_diffrn_orient_matrix_UB_22      0.32038E-1
_diffrn_orient_matrix_UB_23      0.70902E-1
_diffrn_orient_matrix_UB_31      0.58587E-1
_diffrn_orient_matrix_UB_32      -0.72376E-1
_diffrn_orient_matrix_UB_33      -0.7214E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7992
_diffrn_reflns_theta_full        39.97
_diffrn_reflns_theta_max         39.97
_diffrn_reflns_theta_min         1.79
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.243
_exptl_absorpt_correction_T_max  0.4062
_exptl_absorpt_correction_T_min  0.0231
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
         (see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.00242(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         4030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+3.7414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                2612
_reflns_number_total             4030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0203217_2.cif
_cod_data_source_block           comp2
_cod_original_cell_volume        1248.1(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4313080
_exptl_absorpt_correction_t_ave  0.2526
_diffrn_standards_decay_corr_max 1.112
_diffrn_standards_decay_corr_min 1