An Additional Structural and Electrical Study of Polymeric Haloplumbates(II) with Heterocyclic Diprotonated Amines
Anna Bonamartini Corradi; Anna Maria Ferrari; Lara Righi; Paolo Sgarabotto; Inorganic Chemistry 40 (2001) 218–223; doi:10.1021/ic000319k

data_4319141
_publ_section_title
;
 An Additional Structural and Electrical Study of Polymeric
 Haloplumbates(II) with Heterocyclic Diprotonated Amines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              218
_journal_page_last               223
_journal_paper_doi               10.1021/ic000319k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C12 H40 I10 N4 O4 Pb3'
_chemical_formula_weight         2195.12
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 93.4(1)
_cell_angle_gamma                90.0(0)
_cell_formula_units_Z            4.00
_cell_length_a                   19.054(4)
_cell_length_b                   12.239(3)
_cell_length_c                   18.273(4)
_cell_measurement_radiation      X
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_measurement_wavelength     0.71069
_cell_volume                     4253.8(17)
_diffrn_ambient_temperature      298
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Mo
_diffrn_radiation_type           X
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    19.1237
_exptl_absorpt_correction_type   'Walker and Stuart'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.4276
_exptl_crystal_description       prism
_exptl_crystal_F_000             3792.0
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3619
_refine_ls_restrained_S_obs      1.649
_refine_ls_R_factor_gt           0.054
_refine_ls_wR_factor_ref         0.055
_reflns_number_total             11007
_cod_data_source_file            ic000319k_4.cif
_cod_data_source_block           (me2pipzH2)2[Pb3I10]*4H2O
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-02-17

 Removing atoms 'Pb11', 'Pb33', 'I31' and 'I41' since they are symmetrical
 equivalents of atoms 'Pb1', 'Pb3', 'I3' and 'I4' respectively. All occurrences
 of these atoms in the _geom_angle and the _geom_bond loop were marked as being
 the 1_565 symmetry equivalents of atoms their corresponding atoms; in several
 cases the 'I7' atom was also marked as being the 1_565 symmetry equivalent of
 itself.

 The following information was removed:
 # _atom_site loop:
 # Pb11 0.2206(1) 1.2208(1) 0.3020(1) 0.0518(4) Uani Pb . . .
 # Pb33 0.2903(1) 1.8797(1) 0.3105(1) 0.0457(4) Uani Pb . . .
 # I31 0.2080(1) 1.0303(2) 0.4266(1) 0.0563(8) Uani I . . . # 1_565
 # I41 0.2387(1) 1.0364(2) 0.1703(1) 0.0535(7) Uani I . . . # 
 # _atom_site_aniso loop:
 # Pb11 0.0506(8) 0.0536(7) 0.0515(7) -0.0031(7) 0.0055(6) -0.0114(7)
 # Pb33 0.0403(7) 0.0424(7) 0.0543(7) -0.0015(6) 0.0032(5) -0.0037(6)
 # I31 0.0615(15) 0.0551(13) 0.0529(12) 0.0051(10) 0.0089(10) 0.0040(12)
 # I41 0.0461(13) 0.0589(14) 0.0556(13) -0.0008(10) 0.0050(10) 0.0000(11)

 Antanas Vaitkus,
 2017-02-17
;
_cod_original_cell_volume        4254.(2)
_cod_original_sg_symbol_H-M      ' P 21/c '
_cod_original_formula_sum        'Pb3 I10 O4 N4 C12 H40 '
_cod_database_code               4319141