Melilite-like modulation and temperature-dependent evolution in the framework structure of K~2~Sc[Si~2~O~6~]F
Hejny, Clivia; Kahlenberg, Volker; Eberhard, Tim; Krüger, Hannes; Acta Crystallographica Section B 72 (2016) 209–222; doi:10.1107/S2052520615024865

data_2107486
_publ_section_title
;
 Melilite-like modulation and temperature-dependent evolution in the
 framework structure of K~2~Sc[Si~2~O~6~]F
;
_journal_coeditor_code           DK5040
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              209
_journal_page_last               222
_journal_paper_doi               10.1107/S2052520615024865
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'F K2 O6 Sc Si2'
_chemical_formula_weight         294.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9780(2)
_cell_length_b                   8.9780(2)
_cell_length_c                   8.2608(3)
_cell_measurement_reflns_used    3764
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.2
_cell_volume                     665.86(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4745
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    2.719
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.9349
_exptl_crystal_F_000             576
_refine_diff_density_max         0.46
_refine_diff_density_min         -1.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.83
_refine_ls_goodness_of_fit_ref   3.77
_refine_ls_number_constraints    0
_refine_ls_number_parameters     38
_refine_ls_number_reflns         473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.0089
_refine_ls_shift/su_mean         0.0009
_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          0.0470
_refine_ls_wR_factor_ref         0.0472
_reflns_number_gt                457
_reflns_number_total             473
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5040sup1.cif
_cod_data_source_block           I_rt
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_Hall     '-P 4n;-2n'
_cod_original_sg_symbol_H-M      'P 42/m 21/n 2/m'
_cod_original_formula_sum        'F1 K2 O6 Sc1 Si2'
_cod_database_code               2107486