A novel polymeric AgI complex consisting of two three-dimensional networks which are enantiometric and interpenetrating
Bu, Xian-He; Tanaka, Kentaro; Shionoya, Mitsuhiko; Biradha, Kumar; Yamaguchi, Tadashi; Nishimura, Mayumi; Ito, Tasuku; Chemical Communications  (2000) 1953–; doi:10.1039/b003183f

data_7115158
_publ_section_title
;
 A novel polymeric AgI complex consisting of two three-dimensional
 networks which are enantiometric and interpenetrating
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1953
_journal_paper_doi               10.1039/b003183f
_journal_year                    2000
_chemical_formula_sum            'C51 H30 Ag3 Cl6 N14.92 O12'
_chemical_formula_weight         1580.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_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            12
_cell_length_a                   32.2230(19)
_cell_length_b                   32.2230(19)
_cell_length_c                   20.8273(18)
_cell_measurement_temperature    193(2)
_cell_volume                     18728(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1083
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47197
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.8337
_exptl_absorpt_correction_T_min  0.7870
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9353
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.937
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9985
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.370
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          4.673
_refine_ls_shift/su_mean         0.292
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2640
_reflns_number_gt                4811
_reflns_number_total             9985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003183f.txt
_cod_data_source_block           bk521
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7115158