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_4304590
_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 H51 Ag2 Cl4 N5 O16 P2'
_chemical_formula_sum            'C55 H51 Ag2 Cl4 N5 O16 P2'
_chemical_formula_weight         1457.49
_chemical_name_systematic
; 
 \m-[Bis(bis(o-methoxyphenoxy)phosphino)phenylamine-1\k
P,2\kP']bis[(2,2'-bipyridyl-\k-N:\kN')silver(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                 98.824(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.950(2)
_cell_length_b                   26.116(4)
_cell_length_c                   17.448(2)
_cell_measurement_reflns_used    8224
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.26
_cell_volume                     5831.1(14)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            102474
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.8928
_exptl_absorpt_correction_T_min  0.7717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         14499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+10.8857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                12261
_reflns_number_total             14499
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic702133f-file001_4.cif
_cod_data_source_block           msb313
_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 
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_cod_original_cell_volume        5831(1)
_cod_database_code               4304590