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_7246593
_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         'I, C8 H14 Ag N2'
_chemical_formula_sum            'C8 H14 Ag I N2'
_chemical_formula_weight         372.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-11-18 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.701(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4741(6)
_cell_length_b                   6.5845(3)
_cell_length_c                   12.3744(4)
_cell_measurement_reflns_used    16835
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.36
_cell_measurement_theta_min      3.24
_cell_volume                     1207.63(8)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5771
_diffrn_reflns_point_group_measured_fraction_full 0.648
_diffrn_reflns_point_group_measured_fraction_max 0.637
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         59.244
_diffrn_reflns_theta_min         5.193
_exptl_absorpt_coefficient_mu    22.204
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.422
_refine_diff_density_min         -2.703
_refine_diff_density_rms         0.329
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1693
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0750
_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^)+(0.1806P)^2^+2.8858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.1985
_reflns_Friedel_coverage         0.277
_reflns_Friedel_fraction_full    0.298
_reflns_Friedel_fraction_max     0.277
_reflns_number_gt                1690
_reflns_number_total             1693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra00892d2.cif
_cod_data_source_block           (c6h10n2)(agi)
_cod_database_code               7246593
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.808
_shelx_estimated_absorpt_t_min   0.215
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.62(5)
 0.38(5)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C005(H00A,H00B), C008(H00C,H00D), C00B(H00I,H00J)
3.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00H)
3.c Idealised Me refined as rotating group:
 C009(H00E,H00F,H00G), C00C(H00K,H00L,H00M)
;
_shelx_res_checksum              82636
_olex2_submission_special_instructions 'No special instructions were received'