Two in one: switchable ion conductivity and white light emission integrated in an iodoplumbate-based twin chain hybrid crystal.
Duan, Hai-Bao; Yu, Shan-Shan; Tong, Yuan-Bo; Zhou, Hong; Ren, Xiao-Ming; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4810–4818; doi:10.1039/c5dt04594k

data_7038207
_publ_section_title
;
 Two in one: switchable ion conductivity and white light emission
 integrated in an iodoplumbate-based twin chain hybrid crystal.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4810
_journal_page_last               4818
_journal_paper_doi               10.1039/c5dt04594k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'I6 Pb2, C12 H21 N2, C12 H20 N2'
_chemical_formula_sum            'C24 H41 I6 N4 Pb2'
_chemical_formula_weight         1561.39
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc13g8wq
_audit_creation_date             2016-01-21
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2016.01.04 svn.r3250 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-01-26 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7859(13)
_cell_length_b                   8.8243(6)
_cell_length_c                   42.787(3)
_cell_measurement_reflns_used    7990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.9755
_cell_measurement_theta_min      2.5523
_cell_volume                     7848.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Smart CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            50463
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.426
_diffrn_reflns_theta_min         0.952
_exptl_absorpt_coefficient_mu    13.309
_exptl_absorpt_correction_T_max  0.295
_exptl_absorpt_correction_T_min  0.044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    2.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5560
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.024
_refine_diff_density_min         -2.237
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         9694
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+65.0888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6319
_reflns_number_total             9694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04594k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7038207--7038209.cif.'
_cod_database_code               7038207
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C8, N1, C3, C2, C4, C1, C5, N2, C6, C7, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24, N3, C15, C14, C16, C13, C17, N4, C18, C19, C20, C21, C22, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Riding coordinates:
 N1(H1A,H1B), N3(H3A,H3B), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C13(H13), C14(H14), C16(H16), C17(H17),
 C19(H19)
;
_shelx_res_checksum              73146
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'