<i>catena</i>-Poly[bis(<i>tert</i>-butylammonium) [plumbate(II)-tri-μ-iodo] iodide dihydrate]
Billing, David G.; Lemmerer, A.; Acta Crystallographica Section C 62 (2006) m264–m266; doi:10.1107/S0108270106016167

data_2015365
_publ_section_title
;
 <i>catena</i>-Poly[bis(<i>tert</i>-butylammonium)
 [plumbate(II)-tri-\m-iodo] iodide dihydrate]
;
_journal_coeditor_code           GD3019
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m264
_journal_page_last               m266
_journal_paper_doi               10.1107/S0108270106016167
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C4 H12 N)2 [Pb I3] I, 2H2 O'
_chemical_formula_moiety         '2C4 H12 N +, I3 Pb -, I-, 2H2 O'
_chemical_formula_sum            'C8 H28 I4 N2 O2 Pb'
_chemical_formula_weight         899.11
_chemical_name_systematic
;
catena-Poly[bis(tert-butylammonium) [plumbate(II)-tri-\m-iodo]
iodide dihydrate]
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.985(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7917(10)
_cell_length_b                   7.9649(8)
_cell_length_c                   15.0594(16)
_cell_measurement_reflns_used    927
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0825
_cell_measurement_theta_min      3.9475
_cell_volume                     1117.1(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg,
1999)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5842
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    13.076
_exptl_absorpt_correction_T_max  0.3877
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 1999)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.671
_refine_diff_density_min         -2.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.2377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                2416
_reflns_number_total             2878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3019.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2015365
_cod_database_fobs_code          2015365