Above-room-temperature switching of quadratic nonlinear optical properties in a Bi‒halide organic‒inorganic hybrid
Wu, Zhenyue; Liu, Xitao; Ji, Chengmin; Li, Lina; Wang, Sasa; Sun, Zhihua; Zhang, Weichuan; Peng, Yu; Luo, Junhua; Journal of Materials Chemistry C 6 (2018) 9532–; doi:10.1039/C8TC02791A

data_7237406
_publ_section_title
;
 Above-room-temperature switching of quadratic nonlinear optical
 properties in a Bi--halide organic--inorganic hybrid
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9532
_journal_paper_doi               10.1039/C8TC02791A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C4 H16 Bi Br6 N3'
_chemical_formula_weight         794.64
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8796(9)
_cell_length_b                   7.3670(5)
_cell_length_c                   8.0696(6)
_cell_measurement_reflns_used    2149
_cell_measurement_temperature    345(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.92
_cell_volume                     825.12(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      345(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4982
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    25.188
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_refine_diff_density_max         1.523
_refine_diff_density_min         -3.172
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1018
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1572P)^2^+0.0362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2241
_reflns_number_gt                775
_reflns_number_total             1018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc02791a2.cif
_cod_data_source_block           c_CCDC1
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               7237406