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_7038209
_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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc13g8ys
_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                84.535(5)
_cell_angle_beta                 86.831(5)
_cell_angle_gamma                89.177(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9573(17)
_cell_length_b                   14.924(3)
_cell_length_c                   15.212(3)
_cell_measurement_reflns_used    3810
_cell_measurement_temperature    413(2)
_cell_measurement_theta_max      21.6094
_cell_measurement_theta_min      2.5825
_cell_volume                     2021.1(7)
_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      413.15
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Smart CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16200
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.829
_exptl_absorpt_coefficient_mu    12.920
_exptl_absorpt_correction_T_max  0.289
_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    2.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.770
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6880
_refine_ls_number_restraints     1014
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.0820
_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^)+(0.1178P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3381
_reflns_number_total             6880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04594k2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7038207--7038209.cif.'
_cod_database_code               7038209
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C20' = C19'-C21' = C20'-C22' = C21'-C23' = C22'-C24'
 2.66 with sigma of 0.02
 C18-C19' = C19'-C20' = C20'-C21' = C21'-C22' = C22'-C23'
 1.5 with sigma of 0.02
 C20-C21 = C21-C22 = C22-C23 = C23-C24 = C18-C19 = C19-C20
 1.5 with sigma of 0.02
 C7-C8 = C8-C9 = C9-C10 = C10-C11 = C19-C18 = C11-C12
 1.5 with sigma of 0.02
 C7-C9 = C9-C11 = C20-C22 = C22-C24 = C18-C20 = C19-C21 = C8-C10
 2.66 with sigma of 0.02
 C10-C12 = C10'-C12' = C8'-C10' = C9'-C11' = C7'-C9'
 2.66 with sigma of 0.02
 C6-C7' = C23'-C24'
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C7' \\sim C8
\\sim C8' \\sim C9 \\sim C9' \\sim C10 \\sim C10' \\sim C11 \\sim C11' \\sim
C12 \\sim C12' \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18
\\sim C19 \\sim C19' \\sim C20 \\sim C20' \\sim C21 \\sim C21' \\sim C22 \\sim
C22' \\sim C23 \\sim C23' \\sim C24 \\sim C24': within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C7, C8, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7', C8', C9', C10', C11', C12'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19', C20', C21', C22', C23', C24'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C20, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H6BC)=Sof(H6BD)=Sof(C7')=Sof(H7'A)=Sof(H7'B)=Sof(C8')=Sof(H8'A)=Sof(H8'B)=
 Sof(C9')=Sof(H9'A)=Sof(H9'B)=Sof(C10')=Sof(H10C)=Sof(H10D)=Sof(C11')=Sof(H11C)=
 Sof(H11D)=Sof(C12')=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(H6AA)=Sof(H6AB)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(C19')=Sof(H19C)=Sof(H19D)=Sof(C20')=Sof(H20C)=
 Sof(H20D)=Sof(C21')=Sof(H21C)=Sof(H21D)=Sof(C22')=Sof(H22C)=Sof(H22D)=
 Sof(C23')=Sof(H23C)=Sof(H23D)=Sof(C24')=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
6.a Riding coordinates:
 C12(H12A,H12B,H12C), C12'(H12D,H12E,H12F), C24(H24A,H24B,H24C)
6.b Rotating group:
 N2(H2A,H2B), N4(H4A,H4B)
6.c Secondary CH2 refined with riding coordinates:
 C6(H6AA,H6AB), C6(H6BC,H6BD), C7(H7A,H7B), C7'(H7'A,H7'B), C8(H8A,H8B),
 C8'(H8'A,H8'B), C9(H9A,H9B), C9'(H9'A,H9'B), C10(H10A,H10B), C10'(H10C,H10D),
 C11(H11A,H11B), C11'(H11C,H11D), C18(H18C,H18D), C18(H18A,H18B), C19(H19A,
 H19B), C19'(H19C,H19D), C20(H20A,H20B), C20'(H20C,H20D), C21(H21A,H21B),
 C21'(H21C,H21D), C22(H22A,H22B), C22'(H22C,H22D), C23(H23A,H23B), C23'(H23C,
 H23D)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C13(H13), C14(H14), C16(H16), C17(H17)
6.e Idealised Me refined as rotating group:
 C24'(H24D,H24E,H24F)
;
_shelx_res_checksum              46193
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'