Rb<sub>3</sub>SbF<sub>3</sub>(NO<sub>3</sub>)<sub>3</sub>: an excellent antimony nitrate nonlinear optical material with a strong second harmonic generation response fabricated by a rational multi-component design.
Wang, Lei; Yang, Fei; Zhao, Xiaoyu; Huang, Ling; Gao, Daojiang; Bi, Jian; Wang, Xin; Zou, Guohong; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15144–15150; doi:10.1039/c9dt03233a

data_7701121
_publ_section_title
;
 Rb<sub>3</sub>SbF<sub>3</sub>(NO<sub>3</sub>)<sub>3</sub>: an excellent
 antimony nitrate nonlinear optical material with a strong second harmonic
 generation response fabricated by a rational multi-component design.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15144
_journal_page_last               15150
_journal_paper_doi               10.1039/c9dt03233a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'F3 N3 O9 Rb3 Sb'
_chemical_formula_weight         621.19
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-05-07 deposited with the CCDC.    2019-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.101(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9848(11)
_cell_length_b                   7.3395(8)
_cell_length_c                   9.5296(9)
_cell_measurement_reflns_used    6617
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52.706
_cell_measurement_theta_min      6.936
_cell_volume                     616.66(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16108
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    14.084
_exptl_crystal_density_diffrn    3.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             564
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2524
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0265P)^2^+0.6492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                2367
_reflns_number_total             2524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03233a2.cif
_cod_data_source_block           mo_0423_4_0m
_cod_depositor_comments          'Adding full bibliography for 7701121.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7701121