An amphidynamic inorganic-organic hybrid crystal of bromoplumbate with 1,5-bis(1-methylimidazolium)pentane exhibiting multi-functionality of a dielectric anomaly and temperature-dependent dual band emissions.
Tong, Yuan-Bo; Ren, Li-Te; Duan, Hai-Bao; Liu, Jian-Lan; Ren, Xiao-Ming; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17850–17858; doi:10.1039/c5dt02739j

data_7036472
_publ_section_title
;
 An amphidynamic inorganic-organic hybrid crystal of bromoplumbate with
 1,5-bis(1-methylimidazolium)pentane exhibiting multi-functionality of a
 dielectric anomaly and temperature-dependent dual band emissions.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17850
_journal_page_last               17858
_journal_paper_doi               10.1039/c5dt02739j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C6.5 H11 Br3 N2 Pb'
_chemical_formula_weight         564.09
_chemical_name_systematic
'[1, 5-bis(1-methylimidazolium)pentane]- [PbBr3]2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1jd839
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-08 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   29.787(5)
_cell_length_b                   22.327(4)
_cell_length_c                   7.8007(12)
_cell_measurement_reflns_used    3397
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      24.1241
_cell_measurement_theta_min      2.2825
_cell_volume                     5187.9(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9463
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.486
_diffrn_reflns_theta_min         2.280
_exptl_absorpt_coefficient_mu    22.212
_exptl_absorpt_correction_T_max  0.101
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.889
_exptl_crystal_description       needle
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.277
_refine_ls_abs_structure_details
;
 Flack x determined using 527 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       0.00079(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2375
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                1521
_reflns_number_total             2375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02739j2.cif
_cod_data_source_block           100d
_cod_depositor_comments
'Adding full bibliography for 7036471--7036473.cif.'
_cod_original_cell_volume        5187.9(16)
_cod_original_formula_sum        'C6.50 H11 Br3 N2 Pb'
_cod_database_code               7036472
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              78256