Substituent-dependent structures and catalysis of benzimidazole-tethered N-heterocyclic carbene complexes of Ag(I), Ni(II) and Pd(II).
Li, Fuwei; Hu, Jian Jin; Koh, Lip Lin; Hor, T. S. Andy; Dalton transactions (Cambridge, England : 2003) 39 (2010) 5231–5241; doi:10.1039/c000722f

data_7025433
_publ_section_title
;
 Substituent-dependent structures and catalysis of benzimidazole-tethered
 N-heterocyclic carbene complexes of Ag(I), Ni(II) and Pd(II).
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5231
_journal_page_last               5241
_journal_paper_doi               10.1039/c000722f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C47 H52.5 Ag2 Cl2 N9.5'
_chemical_formula_weight         1037.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 88.669(2)
_cell_angle_gamma                87.496(2)
_cell_formula_units_Z            4
_cell_length_a                   14.0160(14)
_cell_length_b                   19.4130(19)
_cell_length_c                   19.940(2)
_cell_measurement_reflns_used    3936
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.43
_cell_volume                     4817.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33829
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.8766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2116
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_exptl_crystal_size_min          0.02
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1392
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                12075
_reflns_number_total             22017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000722f.txt
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C47 H52.50 Ag2 Cl2 N9.50'
_cod_database_code               7025433