Transformation of dense AgI into a silver-rich framework iodide using thiophenol as mineralizer
Zhang, Ren-Chun; Zhang, You-Juan; Yuan, Bai-Qing; Miao, Jun-Peng; Pei, Bao-Hua; Liu, Pan-Pan; Wang, Jun-Jie; Zhang, Dao-Jun; Journal of Solid State Chemistry 220 (2014) 185–190; doi:10.1016/j.jssc.2014.08.036

data_1562207
_publ_section_title
;
 Transformation of dense AgI into a silver-rich framework iodide using
 thiophenol as mineralizer
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              185
_journal_page_last               190
_journal_paper_doi               10.1016/j.jssc.2014.08.036
_journal_volume                  220
_journal_year                    2014
_chemical_formula_sum            'C24 H50 Ag14 I16 N8'
_chemical_formula_weight         3991.30
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.4452(2)
_cell_length_b                   13.4452(2)
_cell_length_c                   63.725(2)
_cell_measurement_temperature    296(2)
_cell_volume                     9976.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            26642
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    11.474
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.803
_refine_diff_density_min         -3.989
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+360.1229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                2000
_reflns_number_total             2276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-220-185.cif
_cod_data_source_block           1
_cod_original_cell_volume        9976.5(4)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               1562207