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_7027196
_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            'C44 H53 Au Cl2 N8 O6 P4'
_chemical_formula_weight         1181.72
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Fri Jan 12 11:47:55 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.11(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.29(2)
_cell_length_b                   13.49(3)
_cell_length_c                   15.00(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     2477(7)
_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
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.06076
_diffrn_orient_matrix_UB_12      0.04688
_diffrn_orient_matrix_UB_13      0.01890
_diffrn_orient_matrix_UB_21      -0.01891
_diffrn_orient_matrix_UB_22      -0.00428
_diffrn_orient_matrix_UB_23      0.06331
_diffrn_orient_matrix_UB_31      0.05137
_diffrn_orient_matrix_UB_32      -0.05721
_diffrn_orient_matrix_UB_33      0.01052
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3550
_diffrn_reflns_theta_max         22.58
_diffrn_standards_decay_%        -8.80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.214
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.58
_refine_diff_density_min         -2.45
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0780
_refine_ls_shift/esd_max         0.0880
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0900
_reflns_number_observed          2617
_reflns_number_total             3385
_reflns_observed_criterion       'I > 2.5\s(I)'
_cod_data_source_file            809285ksup1.cif
_cod_data_source_block           d4pype
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C44 H53 Au Cl2 N8 O6 P4 '
_cod_database_code               7027196