Group 11 Metal Chemistry of a Tetradentate Ligand, Phenylene-1,4-diaminotetra(phosphonite), p-C6H4[N{P(OC6H4OMe-o)2}2]2
Chelladurai Ganesamoorthy; Maravanji S. Balakrishna; Joel T. Mague; Inorganic Chemistry 48 (2009) 3768–3782; doi:10.1021/ic900085e

data_4302023
_publ_section_title
;
Group 11 Metal Chemistry of a Tetradentate Ligand,
Phenylene-1,4-diaminotetra(phosphonite), p-C6H4[N{P(OC6H4OMe-o)2}2]2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3768
_journal_page_last               3782
_journal_paper_doi               10.1021/ic900085e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
' C78 H92 Ag4 Cl4 N2 O36 P4, 2(C7 H8 O2), 2(C4 H8 O), C4 H8 O'
_chemical_formula_sum            'C104 H132 Ag4 Cl4 N2 O43 P4'
_chemical_formula_weight         2795.28
_chemical_name_systematic
; 
\m-{1,4-Bis[bis(bis(o-methoxyphenoxy)phosphino)amino]
benzene-1\kP;2\kP';3\kP";4\kP'"}-\m-bis(perchlorato-
1\kO;2\kO;3\kO;4\kO)-\m-bis(perchlorato-1\kO;2\kO';
3\kO;4\kO')tetrakis(tetrahydrofuran)tetrakis(silver(I))
Tetrahydrofuran Solvate o-Methoxyphenol Solvate
;
_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-97
_cell_angle_alpha                109.135(2)
_cell_angle_beta                 110.464(2)
_cell_angle_gamma                90.280(2)
_cell_formula_units_Z            1
_cell_length_a                   13.743(2)
_cell_length_b                   15.530(2)
_cell_length_c                   16.198(2)
_cell_measurement_reflns_used    8563
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.400
_cell_measurement_theta_min      2.262
_cell_volume                     3032.0(7)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            81438
_diffrn_reflns_theta_full        26.62
_diffrn_reflns_theta_max         26.62
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.7290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2005a)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1430
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         23267
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                12525
_reflns_number_total             23267
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic900085e_si_001_05.cif
_cod_data_source_block           msb314
_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 2.4.1 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        3031.8(7)
_cod_database_code               4302023