Fluorine Substitution in Ethylamine Triggers Second Harmonic Generation in Noncentrosymmetric Crystalline [NH3CH2CH2F]3BiCl6
Chu, Lu-Lu; Zhang, Tie; Gao, Ya-Fang; Zhang, Wan-Ying; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c02223

data_4003661
_publ_section_title
;
 Fluorine Substitution in Ethylamine Triggers Second Harmonic Generation
 in Noncentrosymmetric Crystalline [NH3CH2CH2F]3BiCl6
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02223
_journal_year                    2020
_chemical_formula_moiety         'Bi Cl6, 3(C2 H7 F N)'
_chemical_formula_sum            'C6 H21 Bi Cl6 F3 N3'
_chemical_formula_weight         613.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9620(8)
_cell_length_b                   20.4349(15)
_cell_length_c                   8.0383(5)
_cell_measurement_reflns_used    5033
_cell_measurement_temperature    383(2)
_cell_measurement_theta_max      30.7380
_cell_measurement_theta_min      2.5338
_cell_volume                     1964.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      383(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9924
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    9.805
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             1160
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       0.0064(3)
_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   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0894P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                1495
_reflns_number_total             1869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0c02223_si_003.cif
_cod_data_source_block           1
_cod_database_code               4003661