Two packing motifs based upon chains of edge-sharing PbI~6~ octahedra
Lemmerer, Andreas; Billing, David G.; Acta Crystallographica Section C 62 (2006) m597–m601; doi:10.1107/S0108270106039746

data_2015670
_publ_section_title
;
 Two packing motifs based upon chains of edge-sharing PbI~6~ octahedra
;
_journal_coeditor_code           AV3041
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m597
_journal_page_last               m601
_journal_paper_doi               10.1107/S0108270106039746
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C6 H10 N2) [Pb I4] , 2H2 O'
_chemical_formula_moiety         'C6 H10 N2 2+ , I4 Pb 2- , 2H2 O'
_chemical_formula_sum            'C6 H14 I4 N2 O2 Pb'
_chemical_formula_weight         860.98
_chemical_name_systematic
;
catena-poly[p-phenylenediammonium [[diiodolead(II)]-di-\m-iodo] dihydrate]
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.952(3)
_cell_length_b                   14.489(3)
_cell_length_c                   4.5851(10)
_cell_measurement_reflns_used    886
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.262
_cell_measurement_theta_min      2.8115
_cell_volume                     860.4(3)
_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,
2001)
;
_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 0.999
_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  0.0561
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5460
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    16.968
_exptl_absorpt_correction_T_max  0.0587
_exptl_absorpt_correction_T_min  0.0121
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP in SAINT-Plus; Bruker, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.363
_refine_diff_density_min         -1.021
_refine_ls_extinction_coef       0.0204(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1168
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0479P)^2^+2.0341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                1095
_reflns_number_total             1168
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3041.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_database_code               2015670
_cod_database_fobs_code          2015670