Synthesis and characterization of IPrMe-containing silver(I), gold(I) and gold(III) complexes
Gaillard, Sylvain; Bantreil, Xavier; Slawin, Alexandra M. Z.; Nolan, Steven P.; Dalton Transactions  (2009) 6967–; doi:10.1039/b907109a

data_7002110
_publ_section_title
;
 Synthesis and characterization of IPrMe-containing silver(I), gold(I)
 and gold(III) complexes
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6967
_journal_paper_doi               10.1039/b907109a
_journal_year                    2009
_chemical_formula_moiety         'C29 H40 Au Cl N2,C H2 Cl2'
_chemical_formula_sum            'C30 H42 Au Cl3 N2'
_chemical_formula_weight         733.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 99.841(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.795(2)
_cell_length_b                   17.615(4)
_cell_length_c                   10.610(2)
_cell_measurement_reflns_used    5884
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.3885
_cell_measurement_theta_min      2.2653
_cell_volume                     1619.6(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10323
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    4.809
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         2.350
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+9.6837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                2802
_reflns_number_total             3047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907109a.txt
_cod_data_source_block           4
_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        1619.7(6)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7002110