Dinuclear gold(i) and gold(iii) complexes of bridging functionalized bis(N-heterocyclic carbene) ligands: synthesis, structural, spectroscopic and electrochemical characterizations
Jean-Baptiste dit Dominique, François; Gornitzka, Heinz; Sournia-Saquet, Alix; Hemmert, Catherine; Dalton Transactions  (2009) 340–352; doi:10.1039/b809943j

data_7000280
_publ_section_title
;
 Dinuclear gold(i) and gold(iii) complexes of bridging functionalized
 bis(N-heterocyclic carbene) ligands: synthesis, structural,
 spectroscopic and electrochemical characterizations
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              340
_journal_page_last               352
_journal_paper_doi               10.1039/b809943j
_journal_year                    2009
_chemical_formula_sum            'C35 H62 Au2 F12 N8 O6 P2'
_chemical_formula_weight         1374.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 100.366(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.814(3)
_cell_length_b                   12.286(2)
_cell_length_c                   28.357(5)
_cell_measurement_reflns_used    4404
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.21
_cell_volume                     5419.6(17)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16612
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    5.553
_exptl_absorpt_correction_T_max  0.6067
_exptl_absorpt_correction_T_min  0.1678
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.155
_refine_diff_density_min         -6.708
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         10577
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+145.4051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                7222
_reflns_number_total             10577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809943j.txt
_cod_data_source_block           15.MeOH.H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        5419.3(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7000280