Bis(propane-1,2-diammonium) hexaiodoplumbate(II) trihydrate
Billing, David G.; Lemmerer, Andreas; Acta Crystallographica Section E 62 (2006) m1103–m1105; doi:10.1107/S1600536806013973

data_2208808
_publ_section_title
;
 Bis(propane-1,2-diammonium) hexaiodoplumbate(II) trihydrate
;
_journal_coeditor_code           BT2054
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1103
_journal_page_last               m1105
_journal_paper_doi               10.1107/S1600536806013973
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C3 H12 N2)2 [Pb I6] , 3H2 O'
_chemical_formula_moiety         '2C3 H12 N2 2+ , I6 Pb 4- , 3H2 O'
_chemical_formula_sum            'C6 H30 I6 N4 O3 Pb'
_chemical_formula_weight         1174.93
_chemical_name_systematic
;
Bis(propane-1,2-diammonium) hexaiodoplumbate(II) dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.664(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.093(3)
_cell_length_b                   9.297(2)
_cell_length_c                   19.142(4)
_cell_measurement_reflns_used    865
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.118
_cell_measurement_theta_min      3.651
_cell_volume                     2586.2(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0498
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8378
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    13.694
_exptl_absorpt_correction_T_max  0.2159
_exptl_absorpt_correction_T_min  0.1046
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.627
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0027P)^2^+27.3459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                2629
_reflns_number_total             3119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2054.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_cell_volume        2586.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2208808
_cod_database_fobs_code          2208808