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_4302026
_publ_section_title
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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         'C62 H60 Au4 Cl4 N2 O16 P4'
_chemical_formula_sum            'C62 H60 Au4 Cl4 N2 O16 P4'
_chemical_formula_weight         2142.67
_chemical_name_systematic
; 
 /m-{1,4-Bis[bis(bis(o-methoxyphenoxy)phosphino)amino]
benzene-1\kP;2\kP';3\kP";4\kP'"}tetrakis(chlorogold(I)) 
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.880(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7400(8)
_cell_length_b                   12.1116(8)
_cell_length_c                   25.674(2)
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.54
_cell_volume                     3335.4(4)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            57943
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    9.094
_exptl_absorpt_correction_T_max  0.2326
_exptl_absorpt_correction_T_min  0.1651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.547
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0319P)^2^+4.3450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                7722
_reflns_number_total             8256
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic900085e_si_001_08.cif
_cod_data_source_block           msb299
_cod_depositor_comments
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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        3335.5(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302026