Mono and Tetranuclear Gold(I) Complexes of Tris(1-benzylimidazole-2-yl)phosphine
Alfredo Burini; Rossana Galassi; Simone Ricci; Fiorella Bachechi; Ahmed A. Mohamed; John P. Fackler; Inorganic Chemistry 49 (2010) 513–518; doi:10.1021/ic901562d

data_4314520
_publ_contact_author_address
; Dipartimento di Scienze Chimiche,
      Universit\'a di Camerino'
      Via S. Agostino 1,
      I-62032 Camerino
      Italy
;
_publ_contact_author_email       Alfredo.Burini@unicam.it
_publ_contact_author_fax         '[01039]737 637345 '
_publ_contact_author_name        'Prof. Alfredo Burini'
_publ_contact_author_phone       '[01039]737 402243 '
_publ_section_title
;
 Mono and Tetranuclear Gold(I) Complexes of
 Tris(1-benzylimidazole-2-yl)phosphine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              513
_journal_page_last               518
_journal_paper_doi               10.1021/ic901562d
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source
;
;
_chemical_formula_moiety         'C30 H27 Au Cl N6 P'
_chemical_formula_sum            'C30 H27 Au Cl N6 P'
_chemical_formula_weight         734.98
_chemical_name_systematic
' tri-(1-benzylimidazole-2-yl)phosphanegold(I)chloride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.537(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1927(5)
_cell_length_b                   13.528(2)
_cell_length_c                   22.995(2)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      37.70
_cell_measurement_theta_min      35.35
_cell_measurement_wavelength     1.54178
_cell_volume                     2850.7(5)
_computing_cell_refinement       'TEXSAN-TEXRAY 1985'
_computing_data_collection       'TEXSAN-TEXRAY 1985'
_computing_data_reduction        'TEXSAN-TEXRAY 1985'
_computing_molecular_graphics    ' SIR2004(Burla et al.,2004)'
_computing_publication_material  ' SIR2004(Burla et al.,2004)'
_computing_structure_refinement  ' 'TEXSAN-TEXRAY 1985''
_computing_structure_solution    ' 'TEXSAN-TEXRAY 1985''
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5054
_diffrn_reflns_theta_max         62.50
_diffrn_reflns_theta_min         2.70
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.496
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2500
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3857
_refine_ls_R_factor_gt           0.048
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     ' w=1/[\s^2^(F^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.060
_reflns_d_resolution_high        0.871
_reflns_d_resolution_low         11.653
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                3857
_reflns_number_total             4728
_reflns_threshold_expression     ' I >3.0 \s(I) '
_cod_data_source_file            ic901562d_si_002_1.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_thermal_displace_type' value 'uani' changed
to 'Uani' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (39
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to
'Uiso' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (27 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2850.5(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4314520