1-Naphthylammonium triiodoplumbate(II)
Lemmerer, Andreas; Billing, David G.; Acta Crystallographica Section E 62 (2006) m904–m906; doi:10.1107/S1600536806011032

data_2208532
_publ_section_title
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 1-Naphthylammonium triiodoplumbate(II)
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_journal_coeditor_code           BT2043
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m904
_journal_page_last               m906
_journal_paper_doi               10.1107/S1600536806011032
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C10 H7 N H3) [Pb I3]'
_chemical_formula_moiety         'C10 H10 N, I3 Pb'
_chemical_formula_sum            'C10 H10 I3 N Pb'
_chemical_formula_weight         732.08
_chemical_name_systematic
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(1-naphthylammonium) triiodoplumbate(II)
;
_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            8
_cell_length_a                   15.546(4)
_cell_length_b                   7.8944(19)
_cell_length_c                   25.522(7)
_cell_measurement_reflns_used    796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.072
_cell_measurement_theta_min      3.452
_cell_volume                     3132.2(14)
_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)
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_computing_publication_material
;
WinGX publication routines (Farrugia, 1999) and PLATON (Spek,
2003)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9144
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.6
_exptl_absorpt_coefficient_mu    16.661
_exptl_absorpt_correction_T_max  0.5263
_exptl_absorpt_correction_T_min  0.0672
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.968
_refine_ls_extinction_coef       0.00082(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2729
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                1618
_reflns_number_total             2729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2043.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
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_cod_database_code               2208532
_cod_database_fobs_code          2208532