<i>catena</i>-Poly[tetrakis(3-phenylpropylammonium) [iodoplumbate(II)-tri-μ-iodo-plumbate(II)-tri-μ-iodo-iodoplumbate(II)-di-μ-iodo]]
Billing, David G.; Lemmerer, Andreas; Acta Crystallographica Section C 62 (2006) m174–m176; doi:10.1107/S0108270106009127

data_2015298
_publ_section_title
;<i>catena</i>-Poly[tetrakis(3-phenylpropylammonium)
 [iodoplumbate(II)-tri-\m-iodo-plumbate(II)-tri-\m-iodo-iodoplumbate(II)-di-\m-iodo]]
;
_journal_coeditor_code           FG3008
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m174
_journal_page_last               m176
_journal_paper_doi               10.1107/S0108270106009127
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C9 H14 N)4 [Pb3 I10]'
_chemical_formula_moiety         '4C9 H14 N +, I10 Pb3 4-'
_chemical_formula_sum            'C36 H56 I10 N4 Pb3'
_chemical_formula_weight         2435.42
_chemical_name_systematic
;
catena-Poly[tetrakis(3-phenylpropylammonium)
[iodoplumbate(II)-tri-\m-iodo-plumbate(II)-tri-\m-iodo-
iodoplumbate(II)-di-\m-iodo]]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.777(3)
_cell_length_b                   8.4689(11)
_cell_length_c                   33.550(5)
_cell_measurement_reflns_used    903
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.523
_cell_measurement_theta_min      4.612
_cell_volume                     5903.4(14)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction
'SAINT-Plus (Bruker, 1999) and SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0746
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            27663
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    13.791
_exptl_absorpt_correction_T_max  0.3931
_exptl_absorpt_correction_T_min  0.0733
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.74
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.493
_refine_diff_density_min         -2.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         7120
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+63.008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                5479
_reflns_number_total             7120
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fg3008.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        5903.3(14)
_cod_database_code               2015298