Proton sponge lead halides containing 1D polyoctahedral chains
Pipitone, Candida; Giannici, Francesco; Martorana, Antonino; Bertolotti, Federica; Calabrese, Gabriele; Milita, Silvia; Guagliardi, Antonietta; Masciocchi, Norberto; CrystEngComm 23 (2021) 1126–1139; doi:10.1039/D0CE01695K

data_7241964
_publ_contact_author             'Masciocchi, Norberto'
_publ_section_title
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 Proton sponge lead halides containing 1D polyoctahedral chains
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1126
_journal_page_last               1139
_journal_paper_doi               10.1039/D0CE01695K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C14 H19 Br3 N2 Pb'
_chemical_formula_weight         662.23
_chemical_name_common            '(Protonated proton sponge) tribromoplumbate'
_chemical_name_systematic
;
(Protonated proton sponge) triiodoplumbate, alpha phase

;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           TOPAS_Academic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.0408(6)
_cell_length_b                   17.3850(3)
_cell_length_c                   7.88582(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3844.25(13)
_computing_cell_refinement
;
 TOPAS-R v. 3.0, Bruker AXS, 2005, Karlsruhe, Germany
;
_computing_structure_refinement
;
 TOPAS-Academic A.A.Coelho
;
_computing_structure_solution
;
 TOPAS-R v. 3.0, Bruker AXS, 2005, Karlsruhe, Germany
;
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Bruker AXS Lynxeye linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Nickel filter'
_diffrn_radiation_wavelength     1.5418
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    23.81
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.067
_pd_proc_ls_prof_wR_expected     0.007
_pd_proc_ls_prof_wR_factor       0.094
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              20
_pd_spec_size_thick              0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   14.2
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            d0ce01695k1.cif
_cod_data_source_block           PRSHPBr3
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241963--7241965.cif.
;
_cod_original_cell_volume        3844.24(14)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7241964