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_7027074
_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            'C60.5 H53.5 Ag3 Cl0.5 I3 O0.25 P4 S2'
_chemical_formula_weight         1694.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.268(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   55.9887(8)
_cell_length_b                   9.8065(1)
_cell_length_c                   23.3335(1)
_cell_measurement_temperature    293(2)
_cell_volume                     12808.2(2)
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34588
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       'Crystal fragment in glass capillary'
_exptl_crystal_F_000             6552
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         12846
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_obs          0.0323
_refine_ls_shift/esd_max         0.015
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+21.5020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0852
_refine_ls_wR_factor_obs         0.0790
_reflns_number_observed          10366
_reflns_number_total             12846
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            806503isup1.cif
_cod_data_source_block           mkf62a
_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 2.4.2 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^)+(0.0344P)^2^+21.5020P] 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^)+(0.0344P)^2^+21.5020P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C60.5 H53.5 Ag3 Cl0.5 I3 O0.25 P4 S2 '
_cod_database_code               7027074