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_7226264
_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, C3 H6 O'
_chemical_formula_sum            'C31 H36 Au2 Cl2 N4 O P2'
_chemical_formula_weight         1007.41
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-02-07
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2014-10-01 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.988(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8698(2)
_cell_length_b                   10.6900(3)
_cell_length_c                   17.5273(5)
_cell_measurement_reflns_used    5776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5170
_cell_measurement_theta_min      3.0350
_cell_volume                     1649.56(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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)
;
_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, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0794709000
_diffrn_orient_matrix_UB_12      -0.0101716000
_diffrn_orient_matrix_UB_13      -0.0074117000
_diffrn_orient_matrix_UB_21      -0.0126935000
_diffrn_orient_matrix_UB_22      0.0652114000
_diffrn_orient_matrix_UB_23      0.0026154000
_diffrn_orient_matrix_UB_31      0.0038200000
_diffrn_orient_matrix_UB_32      0.0061737000
_diffrn_orient_matrix_UB_33      -0.0400499000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13247
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.997
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92361
_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            'translucent colorless'
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0144P)^2^+1.5866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3217
_reflns_number_total             3693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01272h2.cif
_cod_data_source_block           sid_1
_cod_depositor_comments
'Adding full bibliography for 7226264--7226266.cif.'
_cod_database_code               7226264
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 99.83
_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(C5A) = Uanis(C5) = Uanis(C4A) = Uanis(C4) = Uanis(C3A) = Uanis(C3) =
Uanis(C2A) = Uanis(C2)
Uanis(N2) = Uanis(N2A)
3. Others
 Sof(N2A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=1-FVAR(1)
 Sof(N2)=Sof(C4)=Sof(H4)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C5)=Sof(H5)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C9(H9), C12(H12), C4(H4), C2(H2), C3(H3), C5(H5),
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A)
4.c Fitted hexagon refined as free rotating group:
 N2A(C2A,C3A,C4A,C5A,C6)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C14(H14A,H14B,H14C)
;