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_7241261
_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_absolute_configuration ad
_chemical_formula_moiety         '0.5(I6 Pb2), 0.5(C4 H16 N2)'
_chemical_formula_sum            'C2 H0.25 I3 N Pb'
_chemical_formula_weight         626.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-22
_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                 95.994(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9303(6)
_cell_length_b                   14.6910(9)
_cell_length_c                   7.9790(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1041.08(12)
_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      100.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            53207
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    25.025
_exptl_absorpt_correction_T_max  0.3151
_exptl_absorpt_correction_T_min  0.0210
_exptl_crystal_density_diffrn    3.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1041
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.625
_refine_diff_density_min         -3.956
_refine_diff_density_rms         0.650
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.478(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         53207
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+48.7091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                40857
_reflns_number_total             53207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01104e1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1041.08(11)
_cod_database_code               7241261
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5664(7)
 0.3645(5) 0.0691(5)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'