Layered Hybrid Lead Perovskite Single Crystals: Phase Transformations and Tunable Optical Properties
Song, Jiewu; Dang, Yangyang; Liu, Xiaolong; Tao, Xutang; CrystEngComm  (2020) –; doi:10.1039/D0CE00753F

data_7241116
_publ_section_title
;
 Layered Hybrid Lead Perovskite Single Crystals: Phase Transformations and
 Tunable Optical Properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00753F
_journal_year                    2020
_chemical_formula_moiety         'I10 Pb3, 2(C8), C7 N, C2 N'
_chemical_formula_sum            'C18 H36 I10 N4 Pb3'
_chemical_formula_weight         2199.08
_chemical_name_systematic        C18H36N4I10Pb3
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             2018-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-01-10 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.198(2)
_cell_angle_beta                 95.495(2)
_cell_angle_gamma                90.123(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8201(14)
_cell_length_b                   8.8198(14)
_cell_length_c                   29.038(5)
_cell_measurement_reflns_used    4868
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.82
_cell_volume                     2245.0(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22001
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.411
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.112
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1515 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.4517.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.354
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.372
_refine_ls_extinction_coef       0.00106(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          1.623
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+37.1913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5720
_reflns_number_total             7904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00753f2.cif
_cod_data_source_block           x1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7241116
_shelx_estimated_absorpt_t_max   0.265
_shelx_estimated_absorpt_t_min   0.122
_olex2_refinement_description
;
1. Others
 Sof(I5B)=Sof(I8B)=Sof(I10B)=Sof(I2B)=Sof(I6B)=Sof(I9B)=1-FVAR(1)
 Sof(I2A)=Sof(I5A)=Sof(I6A)=Sof(I8A)=Sof(I9A)=Sof(I10A)=FVAR(1)
;
_shelx_res_checksum              1807
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'