Coinage metal complexes of multidentate Pacman phosphane ligands.
Ohms, Leon; Eickhoff, Liesa; Kramer, Pascal; Villinger, Alexander; Bresien, Jonas; Schulz, Axel; Chemical communications (Cambridge, England) 59 (2023) 5245–5248; doi:10.1039/d3cc01174g

data_7131504
_publ_section_title
;
 Coinage metal complexes of multidentate Pacman phosphane ligands.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5245
_journal_page_last               5248
_journal_paper_doi               10.1039/d3cc01174g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C58 H58 Au N8 P2 +, Cl -, 3.825(C H2 Cl2)'
_chemical_formula_sum            'C61.83 H65.65 Au Cl8.65 N8 P2'
_chemical_formula_weight         1486.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-14 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.275(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   13.2929(16)
_cell_length_c                   17.217(2)
_cell_measurement_reflns_used    9281
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.68
_cell_volume                     3247.0(7)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
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_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16939
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.064
_diffrn_reflns_theta_min         2.825
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  0.746156
_exptl_absorpt_correction_T_min  0.560233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             1497
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         16939
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+2.9887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14274
_reflns_number_total             16939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01174g10.cif
_cod_data_source_block           is_lo016
_cod_depositor_comments
'Adding full bibliography for 7131503--7131510.cif.'
_cod_original_cell_volume        3247.1(7)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7131504
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.486
_shelx_estimated_absorpt_t_max   0.792
_shelx_res_checksum              90393
_shelx_hkl_checksum              38917