An organic-inorganic hybrid perovskite material [Me<sub>3</sub>NCMe<sub>3</sub>]GaCl<sub>4</sub> exhibits a two-step off-on-off SHG response with a large temperature interval.
Yang, Zhao; Zeng, Yiyi; Chen, Guoyong; Sun, Xiao; Zhang, Haina; Cai, Hu; Wei, Zhenhong; Chemical communications (Cambridge, England) 60 (2024) 11992–11995; doi:10.1039/d4cc04031g

data_7133779
_publ_section_title
;
 An organic-inorganic hybrid perovskite material
 [Me<sub>3</sub>NCMe<sub>3</sub>]GaCl<sub>4</sub> exhibits a two-step
 off-on-off SHG response with a large temperature interval.
;
_journal_issue                   83
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11992
_journal_page_last               11995
_journal_paper_doi               10.1039/d4cc04031g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         ' C3.49 H10.46 N, C3.51 H7.54, Cl4 Ga'
_chemical_formula_sum            'C7 H18 Cl4 Ga N'
_chemical_formula_weight         327.761
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_Int_Tables_number      57
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-09-02
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;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-07 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8857(3)
_cell_length_b                   13.7480(6)
_cell_length_c                   14.6331(6)
_cell_measurement_reflns_used    5462
_cell_measurement_temperature    230
_cell_measurement_theta_max      30.8250
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_cell_volume                     1385.24(10)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      230
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.8700
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.8700
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15084
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.8700
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.85
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             667.701
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.7407
_refine_diff_density_min         -0.8469
_refine_diff_density_rms         0.1412
_refine_ls_d_res_high            0.6930
_refine_ls_d_res_low             6.8740
_refine_ls_goodness_of_fit_ref   1.0649
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.0306
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+5.1948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                1497
_reflns_number_total             1960
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cc04031g2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7133779--7133781.cif.'
_cod_database_code               7133779
_olex2_refinement_description
;
1. Shared sites
{C4, N1}
2. Others
 Fixed Sof: Ga1(0.5) Cl1(0.5) Cl2(0.5) N1(0.5) C4(0.5)
 Fixed U13: Ga1(0) Cl1(0) Cl2(0)
 Fixed U23: Ga1(0) Cl1(0) Cl2(0)
 Fixed Z: Ga1(0.75) Cl1(0.75) Cl2(0.75)
;
_olex2_submission_special_instructions 'No special instructions were received'