Octakis(3-propylammonium) octadecaiodopentaplumbate(II): a new layered stucture based on layered perovskites
Billing, David G.; Lemmerer, Andreas; Acta Crystallographica Section C 62 (2006) m238–m240; doi:10.1107/S0108270106014417

data_2015357
_publ_section_title
;
 Octakis(3-propylammonium) octadecaiodopentaplumbate(II): a new layered
 stucture based on layered perovskites
;
_journal_coeditor_code           FG3016
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m238
_journal_page_last               m240
_journal_paper_doi               10.1107/S0108270106014417
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C3 H10 N)8 [Pb5 I18]'
_chemical_formula_moiety         '8C3 H10 N +, I18 Pb5 8-'
_chemical_formula_sum            'C24 H80 I18 N8 Pb5'
_chemical_formula_weight         3801.11
_chemical_name_systematic
;
Octakis(3-propylammonium)
octadecaiodopentaplumbate(II)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.718(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.988(5)
_cell_length_b                   8.754(5)
_cell_length_c                   37.986(5)
_cell_measurement_reflns_used    962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.873
_cell_measurement_theta_min      2.478
_cell_volume                     7937(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg,
1999)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2002)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART-NT CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            52039
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    17.595
_exptl_absorpt_correction_T_max  0.3924
_exptl_absorpt_correction_T_min  0.0758
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6576
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.206
_refine_diff_density_min         -1.852
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         13878
_refine_ls_number_restraints     470
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                9140
_reflns_number_total             13878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3016.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 2/c'
_cod_database_code               2015357