New nonlinear optical oxyfluoride K2NbO2F3 with strong pseudo-centrosymmetry, obtained by mild hydrothermal synthesis
Belokoneva, Elena L.; Stefanovich, Sergey Yu.; Volkov, Anatoly S.; Dimitrova, Olga V.; Mozgova, Alexandra; New Journal of Chemistry 48 (2024) 2569–2575; doi:10.1039/D3NJ04922A

data_7062972
_publ_section_title
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 New nonlinear optical oxyfluoride K2NbO2F3 with strong
 pseudo-centrosymmetry, obtained by mild hydrothermal synthesis
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2569
_journal_page_last               2575
_journal_paper_doi               10.1039/D3NJ04922A
_journal_volume                  48
_journal_year                    2024
_chemical_compound_source        no
_chemical_formula_moiety         K2NbO2F3
_chemical_formula_sum            'F3 K2 Nb O2'
_chemical_formula_weight         260.11
_chemical_melting_point          580
_chemical_name_common            'oxide fluoride'
_chemical_name_systematic        'potassium niobium oxide fluoride'
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
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2023-07-18 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6269(2)
_cell_length_b                   11.8526(4)
_cell_length_c                   5.70105(16)
_cell_measurement_reflns_used    3800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.67
_cell_measurement_theta_min      3.18
_cell_volume                     515.37(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    WINATOM
_computing_publication_material  none
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0630
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       w-scans
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7876
_diffrn_reflns_theta_full        30.67
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    3.919
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       long-prismatic
_exptl_crystal_F_000             488
_exptl_crystal_preparation       'optical non-linearity'
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.886
_refine_diff_density_min         -4.659
_refine_diff_density_rms         0.591
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1508
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.204
_refine_ls_shift/su_mean         0.059
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                1366
_reflns_number_total             1508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3nj04922a2.cif
_cod_data_source_block           9210
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062972.cif.
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_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7062972