Luminescence behaviour of Au(I)-Cu(I) heterobimetallic coordination polymers based on alkynyl-tris(2-pyridyl)phosphine Au(I) complexes.
Petrovskii, Stanislav K.; Paderina, Aleksandra V.; Sizova, Anastasia A.; Baranov, Andrey Yu; Artem'ev, Alexander A.; Sizov, Vladimir V.; Grachova, Elena V.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13430–13439; doi:10.1039/d0dt02583f

data_7705338
_publ_section_title
;
 Luminescence behaviour of Au(I)-Cu(I) heterobimetallic coordination
 polymers based on alkynyl-tris(2-pyridyl)phosphine Au(I) complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13430
_journal_page_last               13439
_journal_paper_doi               10.1039/d0dt02583f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H23 Au N3 O P'
_chemical_formula_sum            'C30 H23 Au N3 O P'
_chemical_formula_weight         669.46
_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
_audit_block_doi                 10.5517/ccdc.csd.cc25k7gg
_audit_creation_date             2020-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-27 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                109.897(4)
_cell_angle_beta                 111.317(4)
_cell_angle_gamma                100.110(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4121(5)
_cell_length_b                   11.9530(5)
_cell_length_c                   12.0119(5)
_cell_measurement_reflns_used    5088
_cell_measurement_temperature    100(11)
_cell_measurement_theta_max      30.7410
_cell_measurement_theta_min      3.2290
_cell_volume                     1230.75(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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      100(11)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details
;
  1 omega  -81.00    2.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -77.0000   30.0000 83

  2 omega   65.00   93.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000  -30.0000 28

  3 omega  -44.00   38.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -57.0000   90.0000 82

  4 omega   -7.00   42.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000  -30.0000 49

  5 omega  -24.00   64.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000 -150.0000 88

  6 omega   42.00   81.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000  -30.0000 39

  7 omega   56.00   92.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000 -120.0000 36
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0592347000
_diffrn_orient_matrix_UB_12      -0.0054877000
_diffrn_orient_matrix_UB_13      -0.0571349000
_diffrn_orient_matrix_UB_21      0.0114836000
_diffrn_orient_matrix_UB_22      -0.0521741000
_diffrn_orient_matrix_UB_23      -0.0406646000
_diffrn_orient_matrix_UB_31      -0.0491254000
_diffrn_orient_matrix_UB_32      -0.0419120000
_diffrn_orient_matrix_UB_33      0.0082497000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11477
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.892
_diffrn_reflns_theta_min         2.860
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.071
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       needle
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.169
_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     320
_refine_ls_number_reflns         6807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0141P)^2^+0.0265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6282
_reflns_number_total             6807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02583f3.cif
_cod_data_source_block           ps-002
_cod_depositor_comments
'Adding full bibliography for 7705338--7705340.cif.'
_cod_original_cell_volume        1230.74(11)
_cod_database_code               7705338
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'P1 Au1 C32 O1 N3'
_shelx_estimated_absorpt_t_max   0.807
_shelx_estimated_absorpt_t_min   0.261
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C17)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C12(H12), C13(H13), C14(H14), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              98061
_olex2_submission_special_instructions 'No special instructions were received'