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_2107490
_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_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                   8.9705(4)
_cell_length_b                   8.9705(4)
_cell_length_c                   8.2615(4)
_cell_measurement_reflns_used    4774
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      3.02
_cell_modulation_dimension       2
_cell_volume                     664.80(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_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  0.0541
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_index_m_2_max 1
_diffrn_reflns_limit_index_m_2_min -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            36339
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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)
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    2.9396
_exptl_crystal_description
;
;
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.307
_refine_diff_density_max         1.69
_refine_diff_density_min         -1.73
_refine_ls_extinction_coef       8000(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.83
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_number_constraints    0
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.0366
_refine_ls_shift/su_mean         0.0060
_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          0.0540
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                1684
_reflns_number_total             4131
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5040sup1.cif
_cod_data_source_block           III_223K
_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_H-M      'P 42/m 21/n 2/m'
_cod_original_formula_sum        'F1 K2 O6 Sc1 Si2'
_cod_database_code               2107490