Crystal structure and luminescence properties of the first lithium oxonitridolithosilicate Li3SiNO2:Eu2+
Wimmer, Daniel Sebastian; Rießbeck, Kilian Max; Seibald, Markus; Baumann, Dominik; Wurst, Klaus; Heymann, Gunter; Huppertz, Hubert; Dalton Transactions  (2022) –; doi:10.1039/D2DT03064K

data_7711467
_publ_section_title
;
 Crystal structure and luminescence properties of the first lithium
 oxonitridolithosilicate Li3SiNO2:Eu2+
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03064K
_journal_year                    2022
_chemical_formula_moiety         'Li3 Si1  N1  O2'
_chemical_formula_sum            'Li3 N O2 Si'
_chemical_formula_weight         94.92
_chemical_name_systematic        'Lithium oxonitridolithosilicate'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2022-05-17T12:17:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-09-20 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.1420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.4901(3)
_cell_length_b                   11.0342(3)
_cell_length_c                   5.11860(10)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      82.425
_cell_measurement_theta_min      5.687
_cell_measurement_wavelength     0.71073
_cell_volume                     531.87(2)
_computing_cell_refinement       'Bruker SAINT-V 8.37A'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'Bruker SAINT-V 8.37A'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WINGX 2013.3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker D8 QUEST, PHOTON II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.889
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24474
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.248
_diffrn_reflns_theta_min         2.844
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker (SADABS-2016/2)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.7481
_exptl_transmission_factor_min   0.6916
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.64
_refine_diff_density_rms         0.07
_refine_ls_extinction_coef       0.055(10)
_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   1.147
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+0.2771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                1579
_reflns_number_total             1622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03064k2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Li3 Si1  N1  O2'
_cod_database_code               7711467
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.959