A stimuli-responsive Au(i) complex based on an aminomethylphosphine template: synthesis, crystalline phases and luminescence properties
Strelnik, Igor D.; Gurzhiy, Vladislav V.; Sizov, Vladimir V.; Musina, Elvira I.; Karasik, Andrey A.; Tunik, Sergey P.; Grachova, Elena V.; CrystEngComm 18 (2016) 7629–; doi:10.1039/C6CE01272H

data_7226265
_publ_section_title
;
 A stimuli-responsive Au(i) complex based on an aminomethylphosphine
 template: synthesis, crystalline phases and luminescence properties
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7629
_journal_paper_doi               10.1039/C6CE01272H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C28 H30 Au2 Cl2 N4 P2, 2(C3 H6 O)'
_chemical_formula_sum            'C34 H42 Au2 Cl2 N4 O2 P2'
_chemical_formula_weight         1065.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-10-01
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-10-01 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.55(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.029(4)
_cell_length_b                   16.9105(16)
_cell_length_c                   12.0433(18)
_cell_measurement_reflns_used    3680
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0982
_cell_measurement_theta_min      2.8244
_cell_volume                     4030.6(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -79.00  -46.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777 -178.0000   90.0000 33

  2 omega  -20.00    7.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000   30.0000 27

  3 omega   40.00   84.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  178.0000   30.0000 44

  4 omega  -50.00   49.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -19.0000  -30.0000 99

  5 omega  -31.00   39.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -57.0000 -120.0000 70
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0253156000
_diffrn_orient_matrix_UB_12      -0.0297277000
_diffrn_orient_matrix_UB_13      -0.0268269000
_diffrn_orient_matrix_UB_21      -0.0001019000
_diffrn_orient_matrix_UB_22      0.0016883000
_diffrn_orient_matrix_UB_23      0.0587361000
_diffrn_orient_matrix_UB_31      -0.0253254000
_diffrn_orient_matrix_UB_32      0.0295665000
_diffrn_orient_matrix_UB_33      -0.0304481000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10227
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.830
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.516
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.106
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0397P)^2^+6.0898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3325
_reflns_number_total             4098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01272h2.cif
_cod_data_source_block           sid_2new
_cod_depositor_comments
'Adding full bibliography for 7226264--7226266.cif.'
_cod_original_cell_volume        4030.5(13)
_cod_database_code               7226265
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 99.86
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C22) = Uanis(C23)
Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(O1)
3. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) H17A(0.5) H17B(0.5) H17C(0.5) O2(0.5) C21(0.5)
 C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C9(H9), C15(H15), C4(H4), C5(H5), C7(H7), C10(H10), C6(H6)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C17(H17A,H17B,
 H17C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C)
;