Synthesis and Coordination Chemistry of a Photoswitchable Bis(phosphine) Ligand
David Sud; Robert McDonald; Neil R. Branda; Inorganic Chemistry 44 (2005) 5960–5962; doi:10.1021/ic050429x

data_4309417
_publ_contact_author_address
; Department of Chemistry
  Simon Fraser University
  8888 University Drive
  Burnaby, BC  V5A 1S6
  Canada
;
_publ_contact_author_email       nbranda@sfu.ca
_publ_contact_author_fax         1(604)2913594
_publ_contact_author_name        'Dr. Neil R. Branda'
_publ_contact_author_phone       1(604)2913765
_publ_section_title
;
Synthesis and Coordination Chemistry of a Photoswitchable Bis(phosphine)
Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5960
_journal_page_last               5962
_journal_paper_doi               10.1021/ic050429x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C39 H28 Au2 Cl2 F6 P2 S2'
_chemical_formula_sum            'C39 H28 Au2 Cl2 F6 P2 S2'
_chemical_formula_weight         1201.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.1693(9)
_cell_angle_beta                 76.9049(8)
_cell_angle_gamma                84.1473(9)
_cell_formula_units_Z            2
_cell_length_a                   9.7100(6)
_cell_length_b                   10.2317(6)
_cell_length_c                   20.4590(12)
_cell_measurement_reflns_used    6666
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.16
_cell_volume                     1959.8(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '\w 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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15256
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.860
_exptl_absorpt_correction_T_max  0.1813
_exptl_absorpt_correction_T_min  0.1195
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0214
_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^)+(0.0203P)^2^+1.6034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                7267
_reflns_number_total             7978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic050429xsi20050322_051605.cif
_cod_data_source_block           2o
_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 
;
_cod_database_code               4309417