Synthesis and structural characterization of stable coinage metal (Cu, Ag, Au) cyclopentadienyl complexes.
Sievers, Robin; Reimann, Marc; Kub, Nico G.; Rupf, Susanne M.; Kaupp, Martin; Malischewski, Moritz; Chemical science 15 (2024) 2990–2995; doi:10.1039/d3sc06299f

data_1570787
_publ_section_title
;
 Synthesis and structural characterization of stable coinage metal (Cu,
 Ag, Au) cyclopentadienyl complexes.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2990
_journal_page_last               2995
_journal_paper_doi               10.1039/d3sc06299f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C22 H27 Au F15 P'
_chemical_formula_sum            'C22 H27 Au F15 P'
_chemical_formula_weight         804.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-11-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-22 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                112.2220(10)
_cell_angle_beta                 102.5950(10)
_cell_angle_gamma                104.5520(10)
_cell_formula_units_Z            4
_cell_length_a                   10.7338(3)
_cell_length_b                   17.1617(6)
_cell_length_c                   17.3230(6)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    105
_cell_measurement_theta_max      72.38
_cell_measurement_theta_min      4.42
_cell_volume                     2679.07(16)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      105.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10209
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.376
_diffrn_reflns_theta_min         2.941
_exptl_absorpt_coefficient_mu    11.981
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.4389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         10209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0510P)^2^+19.1958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9776
_reflns_number_total             10209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06299f3.cif
_cod_data_source_block           p-1_twin_smr
_cod_depositor_comments
'Adding full bibliography for 1570785--1570787.cif.'
_cod_original_cell_volume        2679.07(15)
_cod_database_code               1570787
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.380
_shelx_estimated_absorpt_t_min   0.380
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.94546
 0.05454
2.a Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C215(H21D,H21E,
 H21F), C218(H21G,H21H,H21I), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C),
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C214(H21J,H21K,H21L), C14(H14A,H14B,
 H14C), C216(H21M,H21N,H21O), C219(H21P,H21Q,H21R), C220(H22D,H22E,H22F),
 C217(H21S,H21T,H21U), C21(H21A,H21B,H21C), C221(H22G,H22H,H22I), C222(H22J,
 H22K,H22L)
;
_shelx_res_checksum              94152
_olex2_submission_special_instructions 'No special instructions were received'