Metallation of a gold(I) metalloligand with P,C-bridging phosphinoferrocenyl groups enables the construction of defined multimetallic arrays.
Schulz, Jiří; Císařová, Ivana; Gyepes, Róbert; Štěpnička, Petr; Dalton transactions (Cambridge, England : 2003)  (2022) –; doi:10.1039/d2dt00850e

data_7709950
_publ_section_title
;
 Metallation of a gold(I) metalloligand with P,C-bridging
 phosphinoferrocenyl groups enables the construction of defined
 multimetallic arrays.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt00850e
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C44 H36 Au2 Cl Cu2 Fe2 P2, B F4, 2(C2 H4 Cl2)'
_chemical_formula_sum            'C48 H44 Au2 B Cl5 Cu2 F4 Fe2 P2'
_chemical_formula_weight         1579.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-27 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.385(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4779(15)
_cell_length_b                   17.9763(11)
_cell_length_c                   15.7348(11)
_cell_measurement_reflns_used    9190
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.33
_cell_volume                     4952.9(6)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66207
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.266
_exptl_absorpt_coefficient_mu    7.700
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_description       prism
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 5450 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0101(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         11214
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0132
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+7.1290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0325
_refine_ls_wR_factor_ref         0.0325
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                11159
_reflns_number_total             11214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00850e3.cif
_cod_data_source_block           js599_sq
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7709950
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.391
_shelx_estimated_absorpt_t_max   0.655
_shelx_res_checksum              58589
_shelx_fab_checksum              88050