Reactions of noble-metal oxides in ionic liquids near room temperature
Liebertseder, Mareike; Donsbach, Carsten; Feldmann, Claus; RSC Advances 13 (2023) 11441–11449; doi:10.1039/D3RA00892D

data_7246594
_publ_section_title
;
 Reactions of noble-metal oxides in ionic liquids near room temperature
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              11441
_journal_page_last               11449
_journal_paper_doi               10.1039/D3RA00892D
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C16 H28 Hg N4, Cl3 Cu'
_chemical_formula_sum            'C16 H28 Cl3 Cu Hg N4'
_chemical_formula_weight         646.90
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-23 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.395(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.584(3)
_cell_length_b                   8.8898(16)
_cell_length_c                   17.322(3)
_cell_measurement_reflns_used    6410
_cell_measurement_temperature    213
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.36
_cell_volume                     2184.7(7)
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
?
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      213
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
 360 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12650
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.497
_diffrn_reflns_theta_max         24.497
_diffrn_reflns_theta_min         2.417
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    8.366
_exptl_absorpt_correction_T_max  0.3054
_exptl_absorpt_correction_T_min  0.1768
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0241P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0492
_reflns_d_resolution_high        0.726
_reflns_d_resolution_low         8.426
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                1396
_reflns_number_total             1816
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            d3ra00892d2.cif
_cod_data_source_block           (C8H14N2)2(HgCuCl3)
_cod_database_code               7246594
_shelx_shelxl_version_number     2018/3
_audit_contact_author
;
      Prof. Dr. Claus Feldmann
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter
;

;
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.831
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H5BC)=Sof(H5BD)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=1-FVAR(1)
 Sof(H5AA)=Sof(H5AB)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,H5BD), C6(H6A,H6B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              77438
_olex2_submission_special_instructions 'No special instructions were received'