Crystal structure of a new hybrid compound based on an iodidoplumbate(II) anionic motif
Mokhnache, Oualid; Boughzala, Habib; Acta Crystallographica Section E 72 (2016) 56–59; doi:10.1107/S2056989015023786

data_2241427
_publ_section_title
;
 Crystal structure of a new hybrid compound based on an iodidoplumbate(II)
 anionic motif
;
_journal_coeditor_code           VN2104
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              56
_journal_page_last               59
_journal_paper_doi               10.1107/S2056989015023786
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C4 H12 N2)2 [Pb I5] I, H2 O'
_chemical_formula_moiety         '2(C4 H12 N2 +), Pb I5 3-, I -, H2 O'
_chemical_formula_sum            'C8 H26 I6 N4 O Pb'
_chemical_formula_weight         1162.92
_chemical_name_systematic
;
<i>catena</i>-Poly[bis(piperazine-1,4-diium)
[[tetraiodidoplumbate(II)]-\m-iodido] iodide monohydrate]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7477(10)
_cell_length_b                   13.488(2)
_cell_length_c                   20.336(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.74
_cell_measurement_theta_min      13.65
_cell_volume                     2399.4(6)
_computing_cell_refinement
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enfar--Nonius CAD-4'
_diffrn_measurement_method       '\w/2\t scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3601
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.979
_diffrn_reflns_theta_min         2.003
_diffrn_standards_decay_%        -1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    14.753
_exptl_absorpt_correction_T_max  0.9994
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.219
_exptl_crystal_description       prism
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.996
_refine_diff_density_min         -1.278
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2729
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+1.6589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                1941
_reflns_number_total             2729
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2104sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2241427.cif.

 Adding full bibliography for 2241427.cif.
;
_cod_database_code               2241427
_cod_database_fobs_code          2241427
_shelx_hkl_checksum              91261
_shelx_res_checksum              43925