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_1568071
_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   geom
_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                 94.341(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6550(3)
_cell_length_b                   7.1832(2)
_cell_length_c                   13.9997(3)
_cell_measurement_reflns_used    13984
_cell_measurement_temperature    199.98(10)
_cell_measurement_theta_max      30.6270
_cell_measurement_theta_min      2.0770
_cell_volume                     1268.97(5)
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.98(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 0.847
_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     -5.00  56.00   0.50    1.00    --    4.99  37.00  90.00  122
  2  \w    -62.00   5.00   0.50    1.00    --    4.99 -19.00 120.00  134
  3  \w    -22.00  25.00   0.50    1.00    --    4.99 -99.00  90.00   94
  4  \w    -55.00   5.00   0.50    1.00    --    4.99 -19.00  60.00  120
  5  \w    -19.00  78.00   0.50    1.00    --    4.99  77.00-120.00  194
  6  \w     35.00  60.00   0.50    1.00    --   -6.79   0.00 -60.00   50
  7  \w      0.00  25.00   0.50    1.00    --   -6.79 -99.00 -90.00   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      -0.0138621000
_diffrn_orient_matrix_UB_12      -0.0955196000
_diffrn_orient_matrix_UB_13      -0.0041730000
_diffrn_orient_matrix_UB_21      -0.0480078000
_diffrn_orient_matrix_UB_22      0.0183917000
_diffrn_orient_matrix_UB_23      0.0213168000
_diffrn_orient_matrix_UB_31      -0.0257174000
_diffrn_orient_matrix_UB_32      0.0172030000
_diffrn_orient_matrix_UB_33      -0.0459226000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.604
_diffrn_reflns_theta_min         2.092
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85091
_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 orange'
_exptl_crystal_density_diffrn    1.439
_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         0.244
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 2552 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_coef       0.0153(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   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.0929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0526
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.746
_reflns_number_gt                6034
_reflns_number_total             6250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr05022f2.cif
_cod_data_source_block           exp_108
_cod_depositor_comments
'Adding full bibliography for 1568070--1568073.cif.'
_cod_database_code               1568071
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.829
_shelx_estimated_absorpt_t_min   0.829
_diffrn_oxdiff_digest_frames
;
01e7be495c462469f6dceb71138c86b2bb000348930
;
_diffrn_oxdiff_digest_hkl
;
01170fd037b357eb8842a2fb6df9587e1acb40
;
_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, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cu1-Cl4 \\sim Cu1-Cl4A
 with sigma of 0.02
3. Rigid bond restraints
 Cu1, Cl4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cu1 \\sim Cl4A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.02
5. Others
 Sof(Cl4A)=1-FVAR(1)
 Sof(Cl4)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C6(H6), C12(H12)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
 C1C(H1CA), C1D(H1D), C1E(H1E), C1F(H1F), C10(H10), C1H(H1H)
6.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), C(HA,HB,HC), C1B(H1BA,H1BB,H1BC)
;
_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 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.833