(3+1)-Incommensurately modulated crystal structure of Cs~3~ScSi~6~O~15~
Hejny, Clivia; Kahlenberg, Volker; Schmidmair, Daniela; Dabić, Predrag; Acta Crystallographica Section B 72 (2016) 109–116; doi:10.1107/S2052520615022076

data_2107470
_publ_section_title
;
 (3+1)-Incommensurately modulated crystal structure of Cs~3~ScSi~6~O~15~
;
_journal_coeditor_code           DK5038
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              109
_journal_page_last               116
_journal_paper_doi               10.1107/S2052520615022076
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'Cs3 O15 Sc Si6'
_chemical_formula_weight         852.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           166
_space_group_ssg_name            X-3m1(00\g)0s0
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_symmetry_space_group_name_Hall  '-R 3 2"'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         3.19
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.953
_exptl_absorpt_correction_T_max  0.733
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_exptl_absorpt_correction_type   analytical
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.6489
_exptl_crystal_description
;
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_exptl_crystal_F_000             1170
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_refine_diff_density_max         0.38
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.16
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_refine_ls_number_parameters     130
_refine_ls_number_reflns         2193
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_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.0421
_refine_ls_shift/su_mean         0.0031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0235
_refine_ls_wR_factor_ref         0.0259
_reflns_number_gt                1838
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_reflns_threshold_expression     I>3\s(I)
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_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 2107470.cif.

 Adding full bibliography for 2107470.cif.
;
_cod_original_cell_volume        1163.4(2)
_cod_original_formula_sum        'Cs3 O15 Sc1 Si6'
_cod_database_code               2107470