Bi-, Tetra-, and Hexanuclear AuI and Binuclear AgI Complexes and AgI Coordination Polymers Containing Phenylaminobis(phosphonite), PhN{P(OC6H4OMe-o)2}2, and Pyridyl Ligands
Chelladurai Ganesamoorthy; Maravanji S. Balakrishna; Joel T. Mague; Heikki M. Tuononen; Inorganic Chemistry 47 (2008) 2764–2776; doi:10.1021/ic702133f

data_4304592
_publ_section_title
;
Bi-, Tetra-, and Hexanuclear AuI and Binuclear AgI Complexes and
AgI Coordination Polymers Containing Phenylaminobis(phosphonite),
PhN{P(OC6H4OMe-o)2}2, and Pyridyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2764
_journal_page_last               2776
_journal_paper_doi               10.1021/ic702133f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C55.75 H52.50 Au2 Cl5.50 N5 O16 P2'
_chemical_formula_sum            'C55.75 H52.5 Au2 Cl5.5 N5 O16 P2'
_chemical_formula_weight         1699.38
_chemical_name_systematic
;
{\m-(Bis(bis(o-methoxyphenoxy)phosphino-1\kP:2\kP')
phenylamine)bis(2,2'-bipyridyl)-1\k^2^N,N';2\k^2^N,N'
digold(I)} perchlorate Dichloromethane Solvate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.233(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6281(7)
_cell_length_b                   23.964(1)
_cell_length_c                   21.555(1)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.17
_cell_volume                     6262.9(5)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006a)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            104087
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    5.035
_exptl_absorpt_correction_T_max  0.6888
_exptl_absorpt_correction_T_min  0.4822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             3326
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.459
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         14413
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+33.6470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                11473
_reflns_number_total             14413
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic702133f-file001_6.cif
_cod_data_source_block           msb318b_0m
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 values of the _chemical_name_common and _chemical_name_systematic
 data items.

 Antanas Vaitkus,
 2017-03-29

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_cell_volume        6263.0(6)
_cod_original_formula_sum        'C55.75 H52.50 Au2 Cl5.50 N5 O16 P2'
_cod_database_code               4304592