Homo- and hetero-metallophilicity-driven synthesis of highly emissive and stimuli-responsive Au(I)-Cu(I) double salts.
Kobayashi, Ryosuke; Yumura, Takashi; Imoto, Hiroaki; Naka, Kensuke; Chemical communications (Cambridge, England) 57 (2021) 5382–5385; doi:10.1039/d1cc01316e

data_7128375
_publ_section_title
;
 Homo- and hetero-metallophilicity-driven synthesis of highly emissive and
 stimuli-responsive Au(I)-Cu(I) double salts.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5382
_journal_page_last               5385
_journal_paper_doi               10.1039/d1cc01316e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C50 H44 Au2 Cl4 Cu2 P4, C50 H44 Au2 P4, 2(Cl2 Cu)'
_chemical_formula_sum            'C100 H88 Au4 Cl8 Cu4 P8'
_chemical_formula_weight         2863.08
_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     dual
_audit_creation_date             2020-10-27
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                78.576(2)
_cell_angle_beta                 78.834(3)
_cell_angle_gamma                69.834(3)
_cell_formula_units_Z            1
_cell_length_a                   11.9552(4)
_cell_length_b                   14.8332(4)
_cell_length_c                   14.8676(5)
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.3200
_cell_measurement_theta_min      2.6580
_cell_volume                     2403.25(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -72.00  34.00   0.50    6.00    --   30.00  54.00-120.00  212
  2  \w    -72.00 -46.00   0.50    6.00    --   30.00  54.00   0.00   52
  3  \w      6.00  32.00   0.50    6.00    --   30.00  54.00   0.00   52
  4  \w    -74.00 108.00   0.50    6.00    --   30.00  54.00 120.00  364
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0090035000
_diffrn_orient_matrix_UB_12      -0.0386405000
_diffrn_orient_matrix_UB_13      0.0340717000
_diffrn_orient_matrix_UB_21      -0.0484315000
_diffrn_orient_matrix_UB_22      0.0003265000
_diffrn_orient_matrix_UB_23      -0.0212270000
_diffrn_orient_matrix_UB_31      0.0405421000
_diffrn_orient_matrix_UB_32      -0.0339951000
_diffrn_orient_matrix_UB_33      -0.0283254000
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20760
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.730
_diffrn_reflns_theta_min         2.665
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.420
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         15415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11057
_reflns_number_total             15415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01316e2.cif
_cod_data_source_block           P-AuCuCl_c
_cod_depositor_comments
'Adding full bibliography for 7128370--7128375.cif.'
_cod_database_code               7128375
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Au2Cu2Cl4P4C50H44
_diffrn_oxdiff_digest_frames
;
01cea8be08fbc76f761ded7da12ffa96dd00680062d
;
_diffrn_oxdiff_digest_hkl
;
019161dfdd031302a51b18924e8239625fcf70
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C39(H39), C43(H43), C12(H12), C33(H33), C20(H20), C21(H21), C6(H6),
 C15(H15), C24(H24), C14(H14), C31(H31), C37(H37), C18(H18), C40(H40), C42(H42),
  C8(H8), C4(H4), C34(H34), C2(H2), C16(H16), C41(H41), C27(H27), C36(H36),
 C11(H11), C22(H22), C5(H5), C48(H48), C45(H45), C3(H3), C30(H30), C35(H35),
 C23(H23), C47(H47), C17(H17), C46(H46), C10(H10), C9(H9), C29(H29), C28(H28)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              90317
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.845