Metal-Complexes As Ligands to Generate Asymmetric Homo- and Heterodinuclear MAIIIMBII Species: a Magneto-Structural and Spectroscopic Comparison of Imidazole-N versus Pyridine-N
Biplab Biswas; Sunita Salunke-Gawali; Thomas Weyhermüller; Vinzenz Bachler; Eckhard Bill; Phalguni Chaudhuri; Inorganic Chemistry 49 (2010) 626–641; doi:10.1021/ic9018426

data_4314557
_publ_section_title
;
 Metal-Complexes As Ligands to Generate Asymmetric Homo- and
 Heterodinuclear MAIIIMBII Species: a Magneto-Structural and Spectroscopic
 Comparison of Imidazole-N versus Pyridine-N
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              626
_journal_page_last               641
_journal_paper_doi               10.1021/ic9018426
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C24 H39 Ga N12 Ni O3, 2 (Cl O4)'
_chemical_formula_sum            'C24 H39 Cl2 Ga N12 Ni O11'
_chemical_formula_weight         871.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   12.332(2)
_cell_length_b                   12.332(2)
_cell_length_c                   78.163(8)
_cell_measurement_temperature    100(2)
_cell_volume                     10294(3)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method
'5312 images at 0.3 deg. stepwise rotation in omega and phi, 6 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       120
_diffrn_reflns_limit_l_min       -120
_diffrn_reflns_number            47599
_diffrn_reflns_theta_full        33.22
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.4517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2006/1, Bruker AXS (2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent hexagonal prism'
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.068
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         4373
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0581P)^2^+22.6693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                3569
_reflns_number_total             4373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9018426_si_001_09.cif
_cod_data_source_block           08
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4314557