Properties and growth of large single crystal of one dimensional organic lead iodine perovskites
Wang, Yiming; Liu, Yanliang; Wu, Yizhang; Jiang, Junjie; Liu, Chunlin; Liu, Wen-long; Gao, Kaige; Cai, Hongling; Wu, Xiaoshan; CrystEngComm  (2020) –; doi:10.1039/D0CE01104E

data_7241260
_publ_section_title
;
 Properties and growth of large single crystal of one dimensional organic
 lead iodine perovskites
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01104E
_journal_year                    2020
_chemical_formula_moiety         '2(I1.5 Pb0.5), C2 N1'
_chemical_formula_sum            'C2 I3 N Pb'
_chemical_formula_weight         625.92
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-03-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.7799(12)
_cell_length_b                   8.7799(12)
_cell_length_c                   8.193(2)
_cell_measurement_reflns_used    1106
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.363
_cell_measurement_theta_min      2.679
_cell_volume                     546.96(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2678
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.68
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    23.817
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2685
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.1299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                217
_reflns_number_total             270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01104e4.cif
_cod_data_source_block           4
_cod_original_cell_volume        546.94(19)
_cod_database_code               7241260
_olex2_refinement_description
;
1. Others
 Fixed Sof: N2(0.08333)
;
_olex2_submission_special_instructions 'No special instructions were received'