Highly efficient cold-white light emission in a [Au2CuCl2(P∩N)2]PF6 type salt.
Hobbollahi, Elnaz; List, Manuela; Hupp, Benjamin; Mohr, Fabian; Berger, Raphael J. F.; Steffen, Andreas; Monkowius, Uwe; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3438–3442; doi:10.1039/c7dt00180k

data_7042014
_publ_section_title
;
 Highly efficient cold-white light emission in a
 [Au2CuCl2(P&#x2229;N)2]PF6 type salt.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3438
_journal_page_last               3442
_journal_paper_doi               10.1039/c7dt00180k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C36 H32 Au2 Cl2 Cu N2 P2, F6 P'
_chemical_formula_sum            'C36 H32 Au2 Cl2 Cu F6 N2 P3'
_chemical_formula_weight         1227.92
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-06
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:32:32, GUI svn.r4372)
;
_audit_update_record
;
2016-12-22 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                86.0014(17)
_cell_angle_beta                 72.374(2)
_cell_angle_gamma                68.873(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4810(2)
_cell_length_b                   14.0777(3)
_cell_length_c                   14.7299(3)
_cell_measurement_reflns_used    9391
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.1500
_cell_measurement_theta_min      2.8980
_cell_volume                     1930.21(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2705
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.8337
_diffrn_measurement_details
;
  1 omega    0.00   69.00   1.0000   62.5000
omega____ theta____ kappa____ phi______ frames
    -       15.2805   57.0000    0.0000 69

  2 omega   -7.00   75.00   1.0000   62.5000
omega____ theta____ kappa____ phi______ frames
    -       15.2805   77.0000   90.0000 82

  3 omega    2.00   46.00   1.0000   62.5000
omega____ theta____ kappa____ phi______ frames
    -       15.2805   57.0000 -150.0000 44

  4 omega  -50.00   27.00   1.0000   62.5000
omega____ theta____ kappa____ phi______ frames
    -       15.2805  -57.0000    0.0000 77

  5 omega  -46.00   14.00   1.0000   62.5000
omega____ theta____ kappa____ phi______ frames
    -       15.2805  -37.0000   90.0000 60

  6 omega  -47.00   42.00   1.0000   62.5000
omega____ theta____ kappa____ phi______ frames
    -       15.2805  -77.0000 -120.0000 89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0430268000
_diffrn_orient_matrix_UB_12      -0.0432069000
_diffrn_orient_matrix_UB_13      -0.0314606000
_diffrn_orient_matrix_UB_21      0.0612131000
_diffrn_orient_matrix_UB_22      -0.0007134000
_diffrn_orient_matrix_UB_23      0.0116639000
_diffrn_orient_matrix_UB_31      -0.0134118000
_diffrn_orient_matrix_UB_32      -0.0324969000
_diffrn_orient_matrix_UB_33      0.0378427000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17722
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         29.43
_diffrn_reflns_theta_min         2.08
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.450
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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    2.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane / diethyl ether'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+2.1876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                7478
_reflns_number_total             8908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00180k2.cif
_cod_data_source_block           umpypaucu
_cod_depositor_comments
'Adding full bibliography for 7042014--7042015.cif.'
_cod_original_cell_volume        1930.22(7)
_cod_database_code               7042014
_chemical_oxdiff_formula         C18H16N1P2F6Cl1Au1Cu1
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H27 of C27, H34 of C34, H33 of C33, H28 of C28, H10 of C10, H26 of C26, H14
  of C14, H30 of C30, H2 of C2, H32 of C32, H35 of C35, H3 of C3, H29 of C29,
  H17 of C17, H23 of C23, H36 of C36, H13 of C13, H16 of C16, H7 of C7, H11 of
  C11, H15 of C15, H8 of C8, H9 of C9, H21 of C21, H4 of C4, H22 of C22
 At 1.5 times of:
  {H18A,H18B,H18C} of C18, {H20A,H20B,H20C} of C20
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C23(H23), C36(H36), C13(H13), C16(H16), C7(H7), C11(H11), C15(H15),
 C8(H8), C9(H9), C21(H21), C4(H4), C22(H22), C30(H30), C2(H2), C32(H32),
 C35(H35), C3(H3), C29(H29), C14(H14), C26(H26), C10(H10), C28(H28), C33(H33),
 C34(H34), C27(H27)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C)
;