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_7038208
_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, 2(C12 H21 N2)'
_chemical_formula_sum            'C24 H42 I6 N4 Pb2'
_chemical_formula_weight         1562.39
_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   geom
_audit_block_doi                 10.5517/cc13g8xr
_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                   21.089(3)
_cell_length_b                   8.9287(11)
_cell_length_c                   42.348(5)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    393(2)
_cell_measurement_theta_max      23.5418
_cell_measurement_theta_min      2.5217
_cell_volume                     7974.0(18)
_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      393.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Smart CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1788
_diffrn_reflns_av_unetI/netI     0.1243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            79927
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.650
_diffrn_reflns_theta_min         0.962
_exptl_absorpt_coefficient_mu    13.099
_exptl_absorpt_correction_T_max  0.298
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    2.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.078
_refine_diff_density_min         -2.262
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         9246
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0718
_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^)+(0.0773P)^2^+9.7067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4195
_reflns_number_total             9246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04594k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7038207--7038209.cif.'
_cod_database_code               7038208
_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
 C6, N1, H1A, H1B, C3, C2, C4, C1, H2, H4, C5, N2, H1, H5, H6A, H6B, C7, H7A,
 H7B, C8, H8A, H8B, C9, H9A, H9B, C10, H10A, H10B, C11, H11A, H11B, C12, H12A,
 H12B, H12C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, N3, H3A, H3B, C15, C14, C16, C13, H14, H16, C17, N4, H13, H17, C18, H18A,
  H18B, C19, H19A, H19B, H20A, H20B, C21, H21A, H21B, C22, H22A, H22B, C23,
 H23A, H23B, C24, H24A, H24B, H24C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a 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), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C13(H13), C14(H14), C16(H16), C17(H17)
3.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N3(H3A,H3B)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              73520
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'