Structural diversity in silver(I) and gold(I) complexes with 2,5-bis(diphenylphosphinomethyl)thiophene
Chen, Bang-Lin; Mok, Kum-Fun; Ng, Siu-Choon; Journal of the Chemical Society, Dalton Transactions  (1998) 4035–; doi:10.1039/a806503i

data_7027075
_publ_section_title
;
 Structural diversity in silver(I) and gold(I) complexes with
 2,5-bis(diphenylphosphinomethyl)thiophene
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4035
_journal_paper_doi               10.1039/a806503i
_journal_year                    1998
_chemical_formula_sum            'C30 H26 Au2 Cl2 P2 S'
_chemical_formula_weight         945.34
_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
_cell_angle_alpha                100.74(4)
_cell_angle_beta                 102.20(4)
_cell_angle_gamma                97.85(4)
_cell_formula_units_Z            2
_cell_length_a                   9.546(12)
_cell_length_b                   12.302(14)
_cell_length_c                   13.757(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1525(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8225
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    9.976
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_meas      2.00
_exptl_crystal_density_method    Flotation
_exptl_crystal_description       'Shiny rectangule plate'
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.600
_refine_diff_density_min         -3.004
_refine_diff_density_rms         0.299
_refine_ls_extinction_coef       0.0025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.083
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_obs          0.0652
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1336P)^2^+7.9538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2133
_refine_ls_wR_factor_obs         0.2048
_reflns_number_observed          4599
_reflns_number_total             5459
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            806503isup1.cif
_cod_data_source_block           mkf12
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1336P)^2^+7.9538P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1336P)^2^+7.9538P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1525.1(28)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               7027075