Ba2M(C3N3O3)2 (M = Mg, Ca): potential UV birefringent materials with strengthened optical anisotropy originating from the (C3N3O3)3− group
Li, Zhuang; Liang, Fei; Guo, Yangwu; Lin, Zheshuai; Yao, Jiyong; Zhang, Guochun; Yin, Wenlong; Wu, Yicheng; Chen, Chuangtian; Journal of Materials Chemistry C 6 (2018) 12879–; doi:10.1039/C8TC04710C

data_7237523
_publ_section_title
;
 Ba2M(C3N3O3)2 (M = Mg, Ca): potential UV birefringent materials with
 strengthened optical anisotropy originating from the (C3N3O3)3&#x2212;
 group
;
_journal_issue                   47
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12879
_journal_paper_doi               10.1039/C8TC04710C
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '0.33(Ba6 C18 Ca3 N18 O18)'
_chemical_formula_sum            'C6 Ba2 Ca N6 O6'
_chemical_formula_weight         566.84
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_Int_Tables_number      148
_atom_sites_solution_primary     direct
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_audit_creation_method
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Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
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_audit_update_record
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2018-07-19 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         3.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.104
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3215
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.6378
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.2
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_hydrogen_treatment    undef
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'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+5.7428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0367
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -22
_reflns_number_gt                349
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8tc04710c2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        776.18(14)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ba2 C6 Ca N6 O6'
_cod_database_code               7237523
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'