Synthesis and Solid-State Structures of Gold(I) Complexes of Diphosphines
Molitor, Sebastian; Mahler, Christoph; Gessner, Viktoria H.; New J. Chem. 40 (2016) 6467–6474; doi:10.1039/C6NJ00786D

data_7055567
_publ_section_title
;
 Synthesis and Solid-State Structures of Gold(I) Complexes of Diphosphines
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              6467
_journal_page_last               6474
_journal_paper_doi               10.1039/C6NJ00786D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C34 H44 Au2 Cl6 N4 P2'
_chemical_formula_weight         1177.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                62.997(2)
_cell_angle_beta                 68.316(2)
_cell_angle_gamma                78.142(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3579(7)
_cell_length_b                   10.4563(7)
_cell_length_c                   11.1637(7)
_cell_measurement_reflns_used    3426
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.98
_cell_volume                     1000.00(12)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8676
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_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.652
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    7.838
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       plate
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_refine_diff_density_max         0.970
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_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0350
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+0.6234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3086
_reflns_number_total             3508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00786d2.cif
_cod_data_source_block           sad
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.317
_shelx_estimated_absorpt_t_max   0.799
_shelx_res_checksum              91957