Polymorphism and polymorph-dependent luminescence properties of the first lithium oxonitridolithosilicate Li3SiNO2:Eu2+
Rießbeck, Kilian Max; Wimmer, Daniel Sebastian; Seibald, Markus; Baumann, Dominik; Wurst, Klaus; Heymann, Gunter; Huppertz, Hubert; Dalton Transactions  (2023) –; doi:10.1039/D2DT03921D

data_7712632
_publ_section_title
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 Polymorphism and polymorph-dependent luminescence properties of the first
 lithium oxonitridolithosilicate Li3SiNO2:Eu2+
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03921D
_journal_year                    2023
_chemical_formula_sum            'Eu0.012 Li2.989 N O2 Si'
_chemical_formula_weight         96.78
_chemical_name_common            'Trilithium silicon dioxonitride'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_update_record
;
2022-11-17 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.7355(10)
_cell_length_b                   11.1267(5)
_cell_length_c                   5.0897(3)
_cell_measurement_reflns_used    2896
_cell_measurement_temperature    293
_cell_measurement_theta_max      61.462
_cell_measurement_theta_min      5.685
_cell_volume                     1061.02(10)
_computing_cell_refinement       'Bruker SAINT-V 8.40B'
_computing_data_collection       'Bruker Apex 4 v2021.4-0'
_computing_data_reduction        'Bruker SAINT-V 8.40B'
_computing_molecular_graphics    'DIAMOND 4 v4.6.4'
_computing_structure_refinement  Jana2006
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III C14'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            31987
_diffrn_reflns_theta_full        32
_diffrn_reflns_theta_max         32
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker (SADABS-2016/2)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.4203
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.31
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_constraints    8
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0127
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                1144
_reflns_number_total             1740
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d2dt03921d2.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               7712632