Bis(4-aminopyridinium) tetraiodidocadmate monohydrate
Sun, Qiaozhen; Liao, Songyi; Yao, Junjun; Wang, Junke; Fang, Qiongjiali; Acta Crystallographica Section E 68 (2012) m1160–m1161; doi:10.1107/S1600536812034447

data_2236765
_publ_section_title
;
 Bis(4-aminopyridinium) tetraiodidocadmate monohydrate
;
_journal_coeditor_code           ZL2495
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1160
_journal_page_last               m1161
_journal_paper_doi               10.1107/S1600536812034447
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C5 H7 N2)2 [Cd I4], H2 O'
_chemical_formula_moiety         '2(C5 H7 N2 +), Cd I4 2-, H2 O'
_chemical_formula_sum            'C10 H16 Cd I4 N4 O'
_chemical_formula_weight         828.27
_chemical_name_systematic
;
Bis(4-aminopyridinium) tetraiodidocadmate monohydrate
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'from SHELXL97 CIF and IUCr SHELXL97-template'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3987(2)
_cell_length_b                   14.7348(4)
_cell_length_c                   18.7286(4)
_cell_measurement_reflns_used    7689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.58
_cell_volume                     2041.76(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11964
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    7.119
_exptl_absorpt_correction_T_max  0.3395
_exptl_absorpt_correction_T_min  0.1446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.716
_refine_ls_extinction_coef       0.00433(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1860
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0406P)^2^+1.5671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                1755
_reflns_number_total             1860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2495.cif
_cod_data_source_block           global
_cod_original_sg_symbol_Hall     -P2c2b
_cod_database_code               2236765