Solution versus solid-state dual emission of the Au(i)-alkynyl diphosphine complexes via modification of polyaromatic spacers
Belyaev, Andrey; Kolesnikov, Ilya; Melnikov, Alexei S.; Gurzhiy, Vladislav V.; Tunik, Sergey P.; Koshevoy, Igor O.; New Journal of Chemistry 43 (2019) 13741–; doi:10.1039/C9NJ03426A

data_7058742
_publ_section_title
;
 Solution versus solid-state dual emission of the Au(i)-alkynyl
 diphosphine complexes via modification of polyaromatic spacers
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13741
_journal_paper_doi               10.1039/C9NJ03426A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C64 H48 Au2 O2 P2, 4(C H2 Cl2)'
_chemical_formula_sum            'C68 H56 Au2 Cl8 O2 P2'
_chemical_formula_weight         1644.60
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-03-17 deposited with the CCDC.    2019-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                102.5430(10)
_cell_angle_beta                 98.0120(10)
_cell_angle_gamma                95.7660(10)
_cell_formula_units_Z            1
_cell_length_a                   9.1677(3)
_cell_length_b                   13.2137(4)
_cell_length_c                   14.0242(4)
_cell_measurement_reflns_used    9413
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      36.52
_cell_measurement_theta_min      2.59
_cell_volume                     1627.06(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            94475
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.920
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.925
_exptl_absorpt_correction_T_max  0.5467
_exptl_absorpt_correction_T_min  0.0653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2007'
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         9467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+1.4783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9066
_reflns_number_total             9467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03426a2.cif
_cod_data_source_block           Complex_13
_cod_depositor_comments
'Adding full bibliography for 7058741--7058748.cif.'
_cod_database_code               7058742
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.639
_shelx_estimated_absorpt_t_min   0.439
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C36A) = Uanis(C37A) = Uanis(C38A)
Uanis(C39A) = Uanis(C35B) = Uanis(C37A) = Uanis(C36A) = Uanis(C38A) =
Uanis(C39B) = Uanis(C36B) = Uanis(C37B) = Uanis(C35A) = Uanis(C38A)
3. Others
 Fixed Sof: C35A(0.5) H35A(0.5) C35B(0.5) H35B(0.5) C36A(0.5) H36A(0.5)
 C36B(0.5) H36B(0.5) C37A(0.5) H37A(0.5) C37B(0.5) H37B(0.5) C38A(0.5)
 H38A(0.5) C38B(0.5) H38B(0.5) C39A(0.5) H39A(0.5) C39B(0.5) H39B(0.5)
 Cl2A(0.25) Cl2B(0.5) Cl2C(0.25) C41A(0.25) H41A(0.25) H41B(0.25) C41B(0.5)
 H41C(0.5) H41D(0.5) C41C(0.25) H41E(0.25) H41F(0.25) Cl4A(0.75) Cl4B(0.25)
 H40A(0.75) H40B(0.75) H40C(0.25) H40D(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C41A(H41A,H41B), C41B(H41C,H41D), C41C(H41E,H41F), C40(H40A,H40B), C40(H40C,
 H40D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C35A(H35A), C35B(H35B), C36A(H36A), C36B(H36B),
 C37A(H37A), C37B(H37B), C38A(H38A), C38B(H38B), C39A(H39A), C39B(H39B)
;