A nanowire array with two types of bromoplumbate chains and high anisotropic conductance
Sun, Cai; Du, Ming-Xiu; Xu, Jian-Gang; Mao, Fei-Fei; Wang, Ming-Sheng; Guo, Guo-Cong; Dalton Transactions  (2018) –; doi:10.1039/C7DT03679E

data_7045145
_publ_section_title
;
 A nanowire array with two types of bromoplumbate chains and high
 anisotropic conductance
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03679E
_journal_year                    2018
_chemical_formula_moiety         '6(Br9 Pb3), Br19 Pb6.50, 12(C14 H18 N2)'
_chemical_formula_sum            'C168 H216 Br73 N24 Pb24.5'
_chemical_formula_weight         13481.22
_chemical_name_common            {(EV)12[Pb18Br54][Pb6.5Br19]}n
_chemical_name_systematic        {(EV)12[Pb18Br54][Pb6.5Br19]}n
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-09-29 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   47.1755(5)
_cell_length_b                   47.1755(5)
_cell_length_c                   11.6900(2)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     22530.9(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
SuperNova, Dual, Cu at zero, Atlas
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49280
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.682
_diffrn_reflns_theta_min         3.748
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    37.760
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.981
_exptl_crystal_density_meas      Fiber
_exptl_crystal_description       Prism
_exptl_crystal_F_000             17868
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.754
_refine_diff_density_min         -2.227
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         10136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+558.7437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8145
_reflns_number_total             10136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03679e2.cif
_cod_data_source_block           148
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        22530.9(6)
_cod_original_formula_sum        'C168 H216 Br73 N24 Pb24.50'
_cod_database_code               7045145
_shelxl_version_number           2014/6
_shelx_res_checksum              41338