New Framework Iodoargentates: M(en)3Ag2I4 (M = Zn, Ni) with Tridymite Topology
Yan-Si Jiang; Hua-Gang Yao; Shou-Hua Ji; Min Ji; Yong-Lin An; Inorganic Chemistry 47 (2008) 3922–3924; doi:10.1021/ic7025158

data_4304900
_publ_section_title
;
New Framework Iodoargentates: M(en)3Ag2I4 (M = Zn, Ni) with Tridymite
Topology
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3922
_journal_page_last               3924
_journal_paper_doi               10.1021/ic7025158
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C6 H24 Ag2 I4 N6 Zn'
_chemical_formula_weight         969.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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            2
_cell_length_a                   9.0550(6)
_cell_length_b                   9.0550(6)
_cell_length_c                   14.4468(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1025.84(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.1086
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5740
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    9.066
_exptl_crystal_density_diffrn    3.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_refine_diff_density_max         1.122
_refine_diff_density_min         -2.566
_refine_diff_density_rms         0.274
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(8)
_refine_ls_extinction_coef       0.0318(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1561
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                1351
_reflns_number_total             1561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7025158-file001.cif
_cod_data_source_block           1
_cod_database_code               4304900