Amide-Templated Iodoplumbates: Extending Lead-Iodide Based Hybrid Semiconductors
Eppel, Sagi; Fridman, Natalia; Frey, Gitti; Crystal Growth & Design 15 (2015) 4363–; doi:10.1021/acs.cgd.5b00655

data_4513520
_publ_section_title
;
 Amide-Templated Iodoplumbates: Extending Lead-Iodide Based Hybrid
 Semiconductors
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4363
_journal_paper_doi               10.1021/acs.cgd.5b00655
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration syn
_chemical_formula_moiety         'I9 Pb3, 6(C5 N O)'
_chemical_formula_sum            'C30 I9 N6 O6 Pb3'
_chemical_formula_weight         2304.16
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-12-29
_audit_creation_method
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Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
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_cell_formula_units_Z            4
_cell_length_a                   11.553(6)
_cell_length_b                   19.825(3)
_cell_length_c                   25.184(4)
_cell_measurement_temperature    293
_cell_volume                     5768(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_theta_full        25.0497
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    13.589
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   cylinder
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    2.6531
_exptl_crystal_description       needle
_exptl_crystal_F_000             3918.3380
_exptl_crystal_preparation
'Hydriodic acid, lead iodide, 1-methyl pyrrolidone'
_exptl_crystal_recrystallization_method R.T
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.3
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_refine_ls_d_res_low             15.5775
_refine_ls_goodness_of_fit_ref   1.0513
_refine_ls_hydrogen_treatment    undef
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_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0966P)^2^+173.5027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.1954
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_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              23
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_reflns_limit_l_min              0
_reflns_number_gt                5205
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cg5b00655_si_004.cif
_cod_data_source_block           Giti6
_cod_depositor_comments
'Adding full bibliography for 4513520--4513523.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               4513520
_olex2_refinement_description
;
;
_olex2_submission_original_sample_id 123
_olex2_submission_special_instructions 'No special instructions were received'