New photoluminescent iodoargentates with bisimidazole derivatives as countercations
Wang, Rong-Yan; Zhang, Xiao; Yu, Jie-Hui; Xu, Ji-Qing; RSC Advances 8 (2018) 36150–; doi:10.1039/C8RA05760E

data_7231684
_publ_section_title
;
 New photoluminescent iodoargentates with bisimidazole derivatives as
 countercations
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              36150
_journal_paper_doi               10.1039/C8RA05760E
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'Ag5 I6 1-, C14 H23 N4 1+, C3 H7 N O'
_chemical_formula_sum            'C17 H30 Ag5 I6 N5 O'
_chemical_formula_weight         1621.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-10-05 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.078(4)
_cell_length_b                   21.543(4)
_cell_length_c                   7.9092(16)
_cell_measurement_reflns_used    13589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.349
_cell_measurement_theta_min      3.012
_cell_volume                     3423.5(13)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.1410
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13589
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.012
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.240
_exptl_absorpt_correction_T_max  0.404
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Flack x determined using 2404 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6062
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+29.4440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.880
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                5724
_reflns_number_total             6062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra05760e2.cif
_cod_data_source_block           1
_cod_database_code               7231684
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              48986
_shelx_hkl_checksum              3086