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_7128372
_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, C H2 Cl2'
_chemical_formula_sum            'C51 H46 Au2 Cl6 Cu2 P4'
_chemical_formula_weight         1516.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-16
_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                90
_cell_angle_beta                 116.602(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0857(16)
_cell_length_b                   9.8217(4)
_cell_length_c                   26.0584(19)
_cell_measurement_reflns_used    3416
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.3220
_cell_measurement_theta_min      3.1130
_cell_volume                     5511.9(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -64.00 118.00   0.50    6.50    --   30.00  54.00  30.00  364
  2  \w     66.00  94.00   0.50    6.50    --   30.00  54.00 -60.00   56
;
_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      -0.0273378000
_diffrn_orient_matrix_UB_12      0.0347770000
_diffrn_orient_matrix_UB_13      -0.0036316000
_diffrn_orient_matrix_UB_21      -0.0140338000
_diffrn_orient_matrix_UB_22      -0.0159428000
_diffrn_orient_matrix_UB_23      -0.0296648000
_diffrn_orient_matrix_UB_31      -0.0118615000
_diffrn_orient_matrix_UB_32      -0.0612766000
_diffrn_orient_matrix_UB_33      0.0056802000
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10191
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.588
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.508
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.827
_exptl_crystal_description       needle
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.081
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0302P)^2^+14.0162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4620
_reflns_number_total             5640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01316e2.cif
_cod_data_source_block           P-AuCuCl_b
_cod_depositor_comments
'Adding full bibliography for 7128370--7128375.cif.'
_cod_database_code               7128372
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Au2Cu2Cl4P4C50H44
_diffrn_oxdiff_digest_frames
;
01385ba15370b8c8d700b43e56bef15d3e00420411e
;
_diffrn_oxdiff_digest_hkl
;
01ad634c2b1bd3e894d16120c9a08f0344b9cf
;
_reflns_odcompleteness_completeness 99.80
_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. Rigid body (RIGU) restrains
 C26, Cl4, Cl3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: Cl3(0.5) Cl4(0.5) C26(0.5) H26A(0.5) H26B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C14(H14), C20(H20), C9(H9), C15(H15), C18(H18), C6(H6),
 C4(H4), C12(H12), C3(H3), C24(H24), C11(H11), C5(H5), C17(H17), C16(H16),
 C10(H10), C21(H21), C22(H22), C23(H23)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              16069
_shelx_fab_checksum              72279
_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 1.113
_oxdiff_exptl_absorpt_empirical_full_min 0.898