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_7133780
_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         'Cl4 Ga, C6 N'
_chemical_formula_sum            'C6 Cl4 Ga N'
_chemical_formula_weight         297.58
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-08
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;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-08 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      350
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
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_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_limit_l_max       10
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_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_min         3.984
_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_T_max  1.000000
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_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_colour            white
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_exptl_crystal_description       block
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_refine_diff_density_min         -0.474
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5625
_refine_ls_wR_factor_ref         0.5991
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_reflns_number_gt                71
_reflns_number_total             156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04031g2.cif
_cod_data_source_block           t_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7133779--7133781.cif.'
_cod_original_cell_volume        378.45(8)
_cod_database_code               7133780
_shelx_shelxl_version_number     2018/3
_exptl_crystal_f_000'            142.83
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
N003 \\sim C004: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Ga01 \\sim Cl02: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(N003) \\sim Ueq, Uanis(C004) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
 Fixed Sof: Cl02(0.083325)
;
_olex2_submission_special_instructions 'No special instructions were received'