#------------------------------------------------------------------------------
#$Date: 2016-04-02 04:17:53 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180695 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/74/2107490.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107490
loop_
_publ_author_name
'Hejny, Clivia'
'Kahlenberg, Volker'
'Eberhard, Tim'
'Krüger, Hannes'
_publ_section_title
;
 Melilite-like modulation and temperature-dependent evolution in the
 framework structure of K₂Sc[Si₂O₆]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       'ω 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/(σ²(F)+0.0001F²)
_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>3σ(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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y+0.5,x+0.5,z+0.5
4 y+0.5,-x+0.5,z+0.5
5 -x+0.5,y+0.5,-z+0.5
6 x+0.5,-y+0.5,-z+0.5
7 y,x,-z
8 -y,-x,-z
9 -x,-y,-z
10 x,y,-z
11 y+0.5,-x+0.5,-z+0.5
12 -y+0.5,x+0.5,-z+0.5
13 x+0.5,-y+0.5,z+0.5
14 -x+0.5,y+0.5,z+0.5
15 -y,-x,z
16 y,x,z
loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4,x5
2 -x1,-x2,x3,-x4,-x5
3 -x2+1/2,x1+1/2,x3+1/2,-x5+1/2,x4+1/2
4 x2+1/2,-x1+1/2,x3+1/2,x5+1/2,-x4+1/2
5 -x1+1/2,x2+1/2,-x3+1/2,x5,x4
6 x1+1/2,-x2+1/2,-x3+1/2,-x5,-x4
7 x2,x1,-x3,x4+1/2,-x5+1/2
8 -x2,-x1,-x3,-x4+1/2,x5+1/2
9 -x1,-x2,-x3,-x4,-x5
10 x1,x2,-x3,x4,x5
11 x2+1/2,-x1+1/2,-x3+1/2,x5+1/2,-x4+1/2
12 -x2+1/2,x1+1/2,-x3+1/2,-x5+1/2,x4+1/2
13 x1+1/2,-x2+1/2,x3+1/2,-x5,-x4
14 -x1+1/2,x2+1/2,x3+1/2,x5,x4
15 -x2,-x1,x3,-x4+1/2,x5+1/2
16 x2,x1,x3,x4+1/2,-x5+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Sc Sc 0.5 0 0.25 Uani 0.00436(14) 4 1 d
K1 K 0.79288(5) 0.20712(5) 0 Uani 0.01446(17) 4 1 d
K2 K 0.34291(5) 0.34291(5) 0 Uani 0.0234(2) 4 1 d
Si Si 0.12243(4) 0.12243(4) 0.19662(7) Uani 0.00510(15) 8 1 d
O1 O 0 0 0.2591(3) Uani 0.0103(5) 4 1 d
O2 O 0.11661(15) 0.11661(15) 0 Uani 0.0127(5) 4 1 d
F F 0.5 0 0 Uani 0.0134(5) 4 1 d
O3 O 0.07265(12) 0.28124(11) 0.25894(14) Uani 0.0121(3) 16 1 d
loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Sc x 1 0 -0.00441(5)
Sc y 1 0 -0.00736(5)
Sc z 1 -0.00033(7) 0
Sc x 2 0 -0.00736(5)
Sc y 2 0 0.00441(5)
Sc z 2 -0.00033(7) 0
Sc x 3 0 0.00046(6)
Sc y 3 0 0.00067(6)
Sc z 3 0.00053(10) 0
Sc x 4 0 -0.00067(6)
Sc y 4 0 0.00046(6)
Sc z 4 -0.00053(10) 0
K1 x 1 0.01404(7) 0.00554(6)
K1 y 1 0.01404(7) -0.00554(6)
K1 z 1 0 0
K1 x 2 -0.00583(7) 0.00135(7)
K1 y 2 -0.00583(7) 0.00135(7)
K1 z 2 0 0
K1 x 3 -0.00120(9) 0.00033(9)
K1 y 3 -0.00053(8) 0.00112(8)
K1 z 3 0 0
K1 x 4 0.00053(8) -0.00112(8)
K1 y 4 0.00120(9) -0.00033(9)
K1 z 4 0 0
K2 x 1 0.01659(9) -0.00719(9)
K2 y 1 -0.01659(9) 0.00719(9)
K2 z 1 0 0
K2 x 2 -0.00451(8) -0.00103(7)
K2 y 2 0.00451(8) -0.00103(7)
K2 z 2 0 0
K2 x 3 -0.00662(9) -0.00228(10)
K2 y 3 0.00534(9) 0.00205(10)
K2 z 3 0 0
K2 x 4 0.00534(9) -0.00205(10)
K2 y 4 -0.00662(9) 0.00228(10)
K2 z 4 0 0
Si x 1 0.00106(5) 0.00300(5)
Si y 1 -0.00106(5) -0.00300(5)
Si z 1 0 0
Si x 2 0.00471(5) -0.00744(5)
Si y 2 -0.00471(5) -0.00744(5)
Si z 2 0 0.00055(10)
Si x 3 -0.00039(7) -0.00013(7)
Si y 3 0.00006(6) 0.00118(7)
Si z 3 -0.00002(10) 0.00014(10)
Si x 4 0.00006(6) -0.00118(7)
Si y 4 -0.00039(7) 0.00013(7)
Si z 4 -0.00002(10) -0.00014(10)
O1 x 1 0 -0.0181(2)
O1 y 1 0 0.0181(2)
O1 z 1 0 0
O1 x 2 0 -0.00798(18)
O1 y 2 0 -0.00798(18)
O1 z 2 0 0
O1 x 3 0 0.0023(2)
O1 y 3 0 -0.0005(2)
O1 z 3 0.0001(4) 0
O1 x 4 0 0.0005(2)
O1 y 4 0 -0.0023(2)
O1 z 4 0.0001(4) 0
O2 x 1 0.0073(2) 0.0159(2)
O2 y 1 -0.0073(2) -0.0159(2)
O2 z 1 0 0
O2 x 2 0.0008(2) -0.00645(19)
O2 y 2 -0.0008(2) -0.00645(19)
O2 z 2 0 0
O2 x 3 0.0005(3) -0.0006(3)
O2 y 3 -0.0016(2) 0.0025(2)
O2 z 3 0 0
O2 x 4 -0.0016(2) -0.0025(2)
O2 y 4 0.0005(3) 0.0006(3)
O2 z 4 0 0
F x 1 0 -0.0144(2)
F y 1 0 -0.0012(2)
F z 1 0 0
F x 2 0 -0.0190(2)
F y 2 0 -0.0095(2)
F z 2 0 0
F x 3 0 -0.0022(3)
F y 3 0 0.0004(3)
F z 3 0 0
F x 4 0 -0.0025(3)
F y 4 0 -0.0004(3)
F z 4 0 0
O3 x 1 -0.01443(15) 0.01520(14)
O3 y 1 -0.00418(14) 0.00607(13)
O3 z 1 -0.00319(19) -0.01713(19)
O3 x 2 0.01674(14) -0.00338(14)
O3 y 2 0.00030(13) -0.00900(13)
O3 z 2 0.00341(19) 0.00330(19)
O3 x 3 0.00095(16) -0.00191(17)
O3 y 3 0.00140(16) 0.00131(15)
O3 z 3 -0.0022(3) -0.0004(3)
O3 x 4 0.00126(16) -0.00151(16)
O3 y 4 -0.00006(15) -0.00039(16)
O3 z 4 0.0018(3) 0.0000(3)
loop_
_atom_site_Fourier_wave_vector_seq_id
_jana_atom_site_fourier_wave_vector_q1_coeff
_jana_atom_site_fourier_wave_vector_q2_coeff
1 1 0
2 0 1
3 1 1
4 -1 1
loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
Sc U11 1 -0.0005(2) 0
Sc U22 1 0.0001(2) 0
Sc U33 1 -0.0001(3) 0
Sc U12 1 -0.00024(18) 0
Sc U13 1 0 -0.0002(2)
Sc U23 1 0 0.0001(2)
Sc U11 2 -0.0001(2) 0
Sc U22 2 0.0005(2) 0
Sc U33 2 0.0001(3) 0
Sc U12 2 -0.00024(18) 0
Sc U13 2 0 -0.0001(2)
Sc U23 2 0 -0.0002(2)
K1 U11 1 -0.0011(4) 0.0015(3)
K1 U22 1 0.0011(4) 0.0015(3)
K1 U33 1 0 -0.0004(6)
K1 U12 1 0 0.0007(4)
K1 U13 1 0 0
K1 U23 1 0 0
K1 U11 2 0.0027(4) -0.0007(4)
K1 U22 2 -0.0027(4) 0.0007(4)
K1 U33 2 0 0
K1 U12 2 0 0
K1 U13 2 0 0
K1 U23 2 0 0
K2 U11 1 0.0016(4) -0.0008(4)
K2 U22 1 -0.0016(4) 0.0008(4)
K2 U33 1 0 0
K2 U12 1 0 0
K2 U13 1 0 0
K2 U23 1 0 0
K2 U11 2 0.0007(4) -0.0186(4)
K2 U22 2 -0.0007(4) -0.0186(4)
K2 U33 2 0 0.0005(6)
K2 U12 2 0 0.0203(5)
K2 U13 2 0 0
K2 U23 2 0 0
Si U11 1 -0.0003(3) -0.0001(3)
Si U22 1 0.0003(3) 0.0001(3)
Si U33 1 0 0
Si U12 1 0 0
Si U13 1 -0.0002(2) 0.0001(2)
Si U23 1 0.0002(2) -0.0001(2)
Si U11 2 -0.0005(3) 0.0001(2)
Si U22 2 0.0005(3) 0.0001(2)
Si U33 2 0 -0.0002(5)
Si U12 2 0 -0.0004(3)
Si U13 2 -0.0001(2) -0.0001(2)
Si U23 2 0.0001(2) -0.0001(2)
O1 U11 1 -0.0006(11) 0
O1 U22 1 0.0006(11) 0
O1 U33 1 0 0
O1 U12 1 0 0
O1 U13 1 0 0.0038(9)
O1 U23 1 0 -0.0038(9)
O1 U11 2 0.0027(11) 0
O1 U22 2 -0.0027(11) 0
O1 U33 2 0 0
O1 U12 2 0 0
O1 U13 2 0 0.0000(8)
O1 U23 2 0 0.0000(8)
O2 U11 1 -0.0048(12) -0.0009(12)
O2 U22 1 0.0048(12) 0.0009(12)
O2 U33 1 0 0
O2 U12 1 0 0
O2 U13 1 0 0
O2 U23 1 0 0
O2 U11 2 -0.0024(12) -0.0013(10)
O2 U22 2 0.0024(12) -0.0013(10)
O2 U33 2 0 -0.0002(18)
O2 U12 2 0 0.0026(12)
O2 U13 2 0 0
O2 U23 2 0 0
F U11 1 -0.0027(14) 0
F U22 1 -0.0001(12) 0
F U33 1 0.0005(15) 0
F U12 1 0.0014(10) 0
F U13 1 0 0
F U23 1 0 0
F U11 2 0.0010(14) 0
F U22 2 0.0008(12) 0
F U33 2 -0.0016(15) 0
F U12 2 -0.0001(10) 0
F U13 2 0 0
F U23 2 0 0
O3 U11 1 0.0020(8) 0.0029(8)
O3 U22 1 0.0012(7) -0.0008(7)
O3 U33 1 0.0025(11) 0.0041(10)
O3 U12 1 0.0008(6) -0.0011(6)
O3 U13 1 -0.0015(7) -0.0018(7)
O3 U23 1 -0.0010(7) -0.0007(6)
O3 U11 2 -0.0012(8) 0.0015(8)
O3 U22 2 -0.0006(7) 0.0007(7)
O3 U33 2 0.0008(11) -0.0015(11)
O3 U12 2 -0.0015(6) -0.0009(6)
O3 U13 2 0.0003(7) 0.0020(7)
O3 U23 2 0.0008(6) 0.0004(6)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
K 0.2009 0.2494 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Sc 0.2519 0.3716 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.298600 0.298600 0.000000
2 -0.298600 0.298600 0.000000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_ssg_symmetry_2
_geom_bond_distance_av
_geom_bond_distance_min
_geom_bond_distance_max
Sc F . 2.0700(14) 2.060(3) 2.0820(17)
Sc F 3_54555 2.0702(14) 2.060(3) 2.0820(17)
Sc O3 5_54555 2.078(5) 2.054(5) 2.100(6)
Sc O3 6_55555 2.078(5) 2.054(5) 2.100(6)
Sc O3 15_65555 2.078(5) 2.054(5) 2.100(6)
Sc O3 16_55555 2.078(5) 2.054(5) 2.100(6)
K1 O2 1_65555 3.026(9) 2.879(9) 3.218(9)
K1 O2 2_65555 3.022(9) 2.879(9) 3.218(9)
K1 O3 4_55455 2.808(7) 2.708(7) 2.941(7)
K1 O3 6_55555 2.815(7) 2.708(7) 2.940(7)
K1 O3 11_55555 2.808(7) 2.708(7) 2.941(7)
K1 O3 13_55455 2.815(7) 2.708(7) 2.940(7)
K2 O1 3_55455 2.825(5) 2.650(6) 2.996(5)
K2 O1 5_55555 2.825(5) 2.650(6) 2.996(5)
K2 O2 . 2.888(9) 2.802(9) 2.952(9)
K2 O3 . 3.280(7) 2.832(7) 3.716(7)
K2 O3 3_55455 3.068(7) 2.812(7) 3.569(7)
K2 O3 6_55555 3.087(7) 2.812(7) 3.569(7)
K2 O3 7_55555 3.295(7) 2.832(7) 3.716(7)
K2 O3 10_55555 3.280(7) 2.832(7) 3.716(7)
K2 O3 12_55555 3.068(7) 2.812(7) 3.569(7)
K2 O3 13_55455 3.087(7) 2.812(7) 3.569(7)
K2 O3 16_55555 3.295(7) 2.832(7) 3.716(7)
Si O1 . 1.647(4) 1.630(4) 1.664(4)
Si O2 . 1.632(2) 1.622(3) 1.641(2)
Si O3 . 1.590(6) 1.572(6) 1.608(6)
Si O3 16_55555 1.590(6) 1.572(6) 1.608(6)
