Self-assembly of long-chain quaternary ammonium cations in a hybrid inorganic‒organic material with one-dimensional polymeric tribromidoplumbate(II)
Hodorowicz, Maciej A.; Piaskowska, Agata; Stadnicka, Katarzyna M.; Acta Crystallographica Section C 68 (2012) m173–m176; doi:10.1107/S0108270112023347

data_2018524
_publ_section_title
;
 Self-assembly of long-chain quaternary ammonium cations in a hybrid
 inorganic--organic material with one-dimensional polymeric
 tribromidoplumbate(II)
;
_journal_coeditor_code           DT3013
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m173
_journal_page_last               m176
_journal_paper_doi               10.1107/S0108270112023347
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C19 H34 N) [Pb Br3]'
_chemical_formula_moiety         'C19 H34 N +, Pb Br3 -'
_chemical_formula_sum            'C19 H34 Br3 N Pb'
_chemical_formula_weight         723.39
_chemical_name_systematic
;
<i>catena</i>-poly[benzyldecyldimethylammonium
[plumbate(II)-tri-\m-bromido]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.43540(10)
_cell_length_b                   34.7040(5)
_cell_length_c                   7.68730(10)
_cell_measurement_reflns_used    5124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.700
_cell_measurement_theta_min      0.998
_cell_volume                     2515.55(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and BS (Ozawa & Kang, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \o scans to fill Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9624
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    11.474
_exptl_absorpt_correction_T_max  0.5977
_exptl_absorpt_correction_T_min  0.2191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.524
_refine_ls_extinction_coef       0.00081(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0106P)^2^+3.2750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                3604
_reflns_number_total             6250
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            dt3013.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018524
_cod_database_fobs_code          2018524