ABX3-Type Organic-Inorganic Hybrid Phase Transition Material: 1-Pentyl-3-methylimidazolium Tribromoplumbate.
Chen, Tianliang; Zhou, Yuelan; Sun, Zhihua; Zhang, Shuquan; Zhao, Sangen; Tang, Yuanyuan; Ji, Chengmin; Luo, Junhua; Inorganic chemistry 54 (2015) 7136–7138; doi:10.1021/acs.inorgchem.5b00891

data_4343890
_publ_section_title
;
 ABX3-Type Organic-Inorganic Hybrid Phase Transition Material:
 1-Pentyl-3-methylimidazolium Tribromoplumbate.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7136
_journal_page_last               7138
_journal_paper_doi               10.1021/acs.inorgchem.5b00891
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Br3 Pb, C4 H6 N2, C4 H9, C H2 '
_chemical_formula_sum            'C9 H17 Br3 N2 Pb'
_chemical_formula_weight         600.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.44170(10)
_cell_length_b                   7.94410(10)
_cell_length_c                   20.7694(3)
_cell_measurement_temperature    190(2)
_cell_volume                     1545.94(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6392
_diffrn_reflns_theta_full        66.56
_diffrn_reflns_theta_max         66.56
_diffrn_reflns_theta_min         4.94
_exptl_absorpt_coefficient_mu    30.109
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0496
_exptl_crystal_density_diffrn    2.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.429
_refine_diff_density_min         -2.211
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1.8793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                2448
_reflns_number_total             2669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00891_si_002.cif
_cod_data_source_block
;
;
_cod_depositor_comments
'Adding full bibliography for 4343889--4343890.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4343890