A lead-free perovskite-like hybrid with above-room-temperature switching of quadratic nonlinear optical properties.
Zhang, Jing; Han, Shiguo; Liu, Xitao; Wu, Zhenyue; Ji, Chengmin; Sun, Zhihua; Luo, Junhua; Chemical communications (Cambridge, England) 54 (2018) 5614–5617; doi:10.1039/c8cc02496k

data_7121527
_publ_section_title
;
 A lead-free perovskite-like hybrid with above-room-temperature switching
 of quadratic nonlinear optical properties.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5614
_journal_page_last               5617
_journal_paper_doi               10.1039/c8cc02496k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'Cl5 Sb, 2(C6 H14 N)'
_chemical_formula_sum            'C12 H28 Cl5 N2 Sb'
_chemical_formula_weight         499.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-11-10
_audit_creation_method
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Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-28 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5861(3)
_cell_length_b                   13.2521(5)
_cell_length_c                   20.2623(8)
_cell_measurement_reflns_used    4169
_cell_measurement_temperature    290.00(10)
_cell_measurement_theta_max      27.3100
_cell_measurement_theta_min      4.0010
_cell_volume                     2037.00(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details
;
  1 omega  -35.00   93.00   1.0000   23.4100
omega____ theta____ kappa____ phi______ frames
    -       11.3879   19.0000 -150.0000 128

  2 omega  -39.00  -14.00   1.0000   23.4100
omega____ theta____ kappa____ phi______ frames
    -      -12.6379   38.0000  120.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0099438000
_diffrn_orient_matrix_UB_12      -0.0248445000
_diffrn_orient_matrix_UB_13      0.0307908000
_diffrn_orient_matrix_UB_21      -0.0485315000
_diffrn_orient_matrix_UB_22      0.0389874000
_diffrn_orient_matrix_UB_23      0.0156515000
_diffrn_orient_matrix_UB_31      -0.0793020000
_diffrn_orient_matrix_UB_32      -0.0269506000
_diffrn_orient_matrix_UB_33      -0.0057231000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8223
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.400
_diffrn_reflns_theta_min         3.386
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1000
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 1397 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.4370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.648
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.734
_reflns_number_gt                3997
_reflns_number_total             4546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02496k2.cif
_cod_data_source_block           290K
_cod_depositor_comments
'Adding full bibliography for 7121527--7121528.cif.'
_cod_database_code               7121527
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N Sb Br'
_reflns_odcompleteness_completeness 98.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N1(H1A,H1B), C7(H7A,H7B), C2(H1,H2), C3(H3A,H3B), C6(H6A,H6B),
 C1(H3,H4), C8(H8A,H8B), C4(H4A,H4B), C5(H5A,H5B), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B), C12(H12A,H12B)
;
_olex2_submission_special_instructions 'No special instructions were received'