Second-order nonlinear optical properties of copper-based hybrid organic-inorganic perovskites induced by chiral amines.
Li, Bin; Yu, Ying; Xin, Mingyang; Xu, Jialiang; Zhao, Tianzhe; Kang, Huimin; Xing, Guoxiang; Zhao, Peisheng; Zhang, Tianyong; Jiang, Shuang; Nanoscale 15 (2023) 1595–1601; doi:10.1039/d2nr05022f

data_1568072
_publ_section_title
;
 Second-order nonlinear optical properties of copper-based hybrid
 organic-inorganic perovskites induced by chiral amines.
;
_journal_issue                   4
_journal_name_full               Nanoscale
_journal_page_first              1595
_journal_page_last               1601
_journal_paper_doi               10.1039/d2nr05022f
_journal_volume                  15
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Cl4 Cu, 2(C12 H14 N)'
_chemical_formula_sum            'C24 H28 Cl4 Cu N2'
_chemical_formula_weight         549.82
_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   mixed
_audit_creation_date             2021-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2022-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.296(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6402(4)
_cell_length_b                   7.1773(2)
_cell_length_c                   14.0019(4)
_cell_measurement_reflns_used    14261
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      30.8010
_cell_measurement_theta_min      2.0780
_cell_volume                     1266.72(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -13.00  37.00   0.50    1.00    --    4.99 -99.00-120.00  100
  2  \w    -67.00   5.00   0.50    1.00    --    4.99 -19.00 120.00  144
  3  \w    -15.00  53.00   0.50    1.00    --   -6.79  37.00  40.00  136
  4  \w     13.00  66.00   0.50    1.00    --   -6.79  77.00-150.00  106
  5  \w    -22.00  24.00   0.50    1.00    --   -6.79 -99.00-180.00   92
  6  \w    -23.00   2.00   0.50    1.00    --   -6.79 -99.00-120.00   50
  7  \w    -69.00   8.00   0.50    1.00    --   -6.79 -37.00-114.00  154
  8  \w      2.00  27.00   0.50    1.00    --   -6.79 -99.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0199324000
_diffrn_orient_matrix_UB_12      0.0377524000
_diffrn_orient_matrix_UB_13      0.0446283000
_diffrn_orient_matrix_UB_21      -0.0468226000
_diffrn_orient_matrix_UB_22      -0.0282832000
_diffrn_orient_matrix_UB_23      0.0208056000
_diffrn_orient_matrix_UB_31      0.0239340000
_diffrn_orient_matrix_UB_32      -0.0868459000
_diffrn_orient_matrix_UB_33      0.0126378000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18221
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 2612 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.003(4)
_refine_ls_extinction_coef       0.0157(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6385
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.5094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.776
_reflns_number_gt                6128
_reflns_number_total             6385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr05022f2.cif
_cod_data_source_block           exp_99
_cod_depositor_comments
'Adding full bibliography for 1568070--1568073.cif.'
_cod_database_code               1568072
_shelxl_version_number           2013-4
_diffrn_oxdiff_digest_frames
;
010a3e284f9bd8ecaad654d543899110e10003572c6
;
_diffrn_oxdiff_digest_hkl
;
01d1adb2deb076eec45d34a40b1bd001c5ab63
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C30(H30)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C22(H22), C29(H29), C28(H28), C16(H16), C15(H15), C10(H10), C11(H11),
 C23(H23), C12(H12), C25(H25), C24(H24), C27(H27), C14(H14)
2.c Idealised Me refined as rotating group:
 N19(H19A,H19B,H19C), N32(H32A,H32B,H32C), C31(H31A,H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.536
_oxdiff_exptl_absorpt_empirical_full_min 0.615