Comparative structural studies on silver(I) complexes with tripodal polyphosphines. Crystallographic characterisation of the first infinite chain structures in 2 ∶ 1 adducts of silver(I) halides with 1,1,1-tris(diphenylphosphinomethyl)ethane
José A. Montes; Susana Rodríguez; Damián Fernández; M. Inés García-Seijo; Robert O. Gould; M. Esther García-Fernández; J. Chem. Soc., Dalton Trans.  (2002) 1110–1118; doi:10.1039/b106021j

data_7010976
_publ_section_title
;
 Comparative structural studies on silver(I) complexes with tripodal
 polyphosphines. Crystallographic characterisation of the first
 infinite chain structures in 2 &#x2236; 1 adducts of silver(I) halides
 with 1,1,1-tris(diphenylphosphinomethyl)ethane
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1110
_journal_page_last               1118
_journal_paper_doi               10.1039/b106021j
_journal_year                    2002
_chemical_formula_moiety         'C41 H39 Ag2 I2 P3'
_chemical_formula_sum            'C47 H57 Ag2 I2 O3 P3 S3'
_chemical_formula_weight         1328.56
_chemical_name_systematic
;
Ag2(tripod)I2.3DMSO
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.190(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.926(4)
_cell_length_b                   19.209(5)
_cell_length_c                   19.642(5)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.491
_cell_measurement_theta_min      2.365
_cell_volume                     5201(2)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Shelxtl'
_computing_molecular_graphics    'ORTEP-3 for windows'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.1791
_diffrn_reflns_av_sigmaI/netI    0.3021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23626
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.5230
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.256
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.2818
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.298
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.3008
_reflns_number_gt                2222
_reflns_number_total             7508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106021j.txt
_cod_data_source_block           jose_1
_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_sg_symbol_H-M      P21/c
_cod_database_code               7010976