Hydrogen bonding interactions in single component molecular conductors based on metal (Ni, Au) bis(dithiolene) complexes.
Hachem, Hadi; Bellec, Nathalie; Fourmigué, Marc; Lorcy, Dominique; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6056–6064; doi:10.1039/d0dt00960a

data_7704021
_publ_section_title
;
 Hydrogen bonding interactions in single component molecular conductors
 based on metal (Ni, Au) bis(dithiolene) complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6056
_journal_page_last               6064
_journal_paper_doi               10.1039/d0dt00960a
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H10 Au N2 O2 S8, C24 H20 P'
_chemical_formula_sum            'C34 H30 Au N2 O2 P S8'
_chemical_formula_weight         983.01
_chemical_name_systematic
;
[Ph4P][Au(HOEt-tzdt)2]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-03-12 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.355(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
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_cell_length_c                   23.1623(19)
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.23
_cell_measurement_wavelength     0.71073
_cell_volume                     11048.3(15)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0270516
_diffrn_orient_matrix_UB_12      -0.0095615
_diffrn_orient_matrix_UB_13      0.0255217
_diffrn_orient_matrix_UB_21      0.0085368
_diffrn_orient_matrix_UB_22      -0.0535981
_diffrn_orient_matrix_UB_23      -0.0013642
_diffrn_orient_matrix_UB_31      0.0331586
_diffrn_orient_matrix_UB_32      0.0059985
_diffrn_orient_matrix_UB_33      0.0284915
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            115068
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.933
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.527
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       prism
_exptl_crystal_F_000             5832
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.273
_refine_diff_density_min         -3.744
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1302
_refine_ls_number_reflns         25275
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+186.9131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16178
_reflns_number_total             25275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt00960a2.cif
_cod_data_source_block           Ph4PAu(HOEttzdt)2
_cod_depositor_comments
'Adding full bibliography for 7704019--7704021.cif.'
_cod_original_cell_volume        11048.2(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704021
_shelx_res_checksum              3265