Fully tricoordinated assembly unveils a pioneering nonlinear optical crystal (SbTeO<sub>3</sub>)(NO<sub>3</sub>).
Zhang, Bo; Hu, Chun-Li; Mao, Jiang-Gao; Kong, Fang; Chemical science 15 (2024) 18549–18556; doi:10.1039/d4sc05640j

data_1572820
_publ_section_title
;
 Fully tricoordinated assembly unveils a pioneering nonlinear optical
 crystal (SbTeO<sub>3</sub>)(NO<sub>3</sub>).
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              18549
_journal_page_last               18556
_journal_paper_doi               10.1039/d4sc05640j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'N O3, O3 Sb Te'
_chemical_formula_sum            'N O6 Sb Te'
_chemical_formula_weight         359.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-04-26 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6159(15)
_cell_length_b                   8.6763(13)
_cell_length_c                   7.9574(11)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    296.32(10)
_cell_measurement_theta_max      28.9040
_cell_measurement_theta_min      3.4850
_cell_volume                     525.81(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.32(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -32.00  15.00   1.00    1.00    --  -10.61 -77.00  30.00   47
  2  \w    -10.00  71.00   1.00    1.00    --   11.00  38.00  90.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0172799000
_diffrn_orient_matrix_UB_12      0.0128878000
_diffrn_orient_matrix_UB_13      -0.0864520000
_diffrn_orient_matrix_UB_21      -0.0862998000
_diffrn_orient_matrix_UB_22      -0.0245022000
_diffrn_orient_matrix_UB_23      -0.0199866000
_diffrn_orient_matrix_UB_31      -0.0303100000
_diffrn_orient_matrix_UB_32      0.0768368000
_diffrn_orient_matrix_UB_33      0.0079634000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1689
_diffrn_reflns_point_group_measured_fraction_full 0.766
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.051
_diffrn_reflns_theta_min         2.347
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.646
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.540
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.161
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.322
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.11(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         842
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0449P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0797
_reflns_Friedel_coverage         0.380
_reflns_Friedel_fraction_full    0.492
_reflns_Friedel_fraction_max     0.440
_reflns_number_gt                777
_reflns_number_total             842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05640j2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 1572820.cif.'
_cod_database_code               1572820
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'Te Sb O N '
_shelx_estimated_absorpt_t_max   0.523
_shelx_estimated_absorpt_t_min   0.148
_reflns_odcompleteness_completeness 98.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
;
_shelx_res_checksum              80294
_shelx_hkl_checksum              24238
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.584
_oxdiff_exptl_absorpt_empirical_full_min 0.525