Unprecedented long-range 1,7-bromination in gold complexes of N-(aryl)imino functionalized N-heterocyclic carbenes
Samantaray, Manoja K.; Pang, Keliang; Shaikh, Mobin M.; Ghosh, Prasenjit; Dalton Transactions  (2008) 4893–4902; doi:10.1039/b807830k

data_7004491
_publ_section_title
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 Unprecedented long-range 1,7-bromination in gold complexes of
 N-(aryl)imino functionalized N-heterocyclic carbenes
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              4893
_journal_page_last               4902
_journal_paper_doi               10.1039/b807830k
_journal_year                    2008
_chemical_formula_sum            'C30 H33 Ag Cl N3'
_chemical_formula_weight         578.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.186(4)
_cell_angle_beta                 97.608(4)
_cell_angle_gamma                107.414(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5714(6)
_cell_length_b                   11.4101(6)
_cell_length_c                   13.6747(5)
_cell_measurement_reflns_used    7174
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.5236
_cell_measurement_theta_min      2.9478
_cell_volume                     1346.92(14)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13599
_diffrn_reflns_theta_full        25.00
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_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.8591
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.27
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_exptl_crystal_size_min          0.18
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                3750
_reflns_number_total             4737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807830k.txt
_cod_data_source_block           4b
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        1346.92(12)
_cod_database_code               7004491