NMR and structural studies of gold(I) chloride adducts with bidentate 2-, 3- and 4-pyridyl phosphines
Berners-Price, Susan J.; Bowen, Richard J.; Hambley, Trevor W.; Healy, Peter C.; Journal of the Chemical Society, Dalton Transactions  (1999) 1337–; doi:10.1039/a809285k

data_7027197
_publ_section_title
;
 NMR and structural studies of gold(I) chloride adducts with bidentate 2-,
 3- and 4-pyridyl phosphines
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1337
_journal_paper_doi               10.1039/a809285k
_journal_year                    1999
_chemical_formula_sum            'C88 H108 Au2 Cl2 N16 O14 P8'
_chemical_formula_weight         2326.56
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_date             'Fri Jan 12 11:47:03 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.519(5)
_cell_length_b                   17.937(6)
_cell_length_c                   26.565(7)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      18.5
_cell_volume                     10730(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.03937
_diffrn_orient_matrix_UB_12      -0.02481
_diffrn_orient_matrix_UB_13      -0.00481
_diffrn_orient_matrix_UB_21      0.01706
_diffrn_orient_matrix_UB_22      -0.04802
_diffrn_orient_matrix_UB_23      0.01252
_diffrn_orient_matrix_UB_31      -0.01145
_diffrn_orient_matrix_UB_32      0.01368
_diffrn_orient_matrix_UB_33      0.03517
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.371
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8730
_diffrn_reflns_theta_max         60.44
_diffrn_standards_decay_%        -1.61
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.926
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       plates
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     552
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.7110
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0860
_reflns_number_observed          3411
_reflns_number_total             8701
_reflns_observed_criterion       'I > 2.5\s(I)'
_cod_data_source_file            809285ksup1.cif
_cod_data_source_block           d2pype
_cod_original_cell_volume        10730(4)
_cod_original_sg_symbol_H-M      'P b c n    '
_cod_original_formula_sum        'C88 H108 Au2 Cl2 N16 O14 P8 '
_cod_database_code               7027197