The influence of stoichiometry on the structure and fluorescence of two organic‒inorganic hybrid complexes incorporating of 2-(2-aminoethyl)-1-methylpyrrolidine and lead iodide
Hao, Yanhuan; Wang, Jiawei; Wei, Zhenhong; Yu, Hui; Cai, Hu; Journal of Solid State Chemistry 256 (2017) 184–188; doi:10.1016/j.jssc.2017.09.007

data_1560323
_publ_section_title
;
 The influence of stoichiometry on the structure and fluorescence of two
 organic--inorganic hybrid complexes incorporating of
 2-(2-aminoethyl)-1-methylpyrrolidine and lead iodide
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              184
_journal_page_last               188
_journal_paper_doi               10.1016/j.jssc.2017.09.007
_journal_volume                  256
_journal_year                    2017
_chemical_formula_moiety         'I26 Pb7, 6(C7 H18 N2)'
_chemical_formula_sum            'C42 H108 I26 N12 Pb7'
_chemical_formula_weight         5531.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.436(12)
_cell_angle_beta                 89.689(12)
_cell_angle_gamma                74.665(13)
_cell_formula_units_Z            1
_cell_length_a                   8.755(10)
_cell_length_b                   12.489(14)
_cell_length_c                   27.16(3)
_cell_measurement_reflns_used    5406
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.41
_cell_volume                     2830(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21952
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    17.493
_exptl_absorpt_correction_T_max  0.018
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         3.399
_refine_diff_density_min         -3.975
_refine_diff_density_rms         0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         11659
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0864P)^2^+11.2135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                8237
_reflns_number_total             11659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-256-184.cif
_cod_data_source_block           1
_cod_original_cell_volume        2830(5)
_cod_database_code               1560323