#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/89/2018922.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_2018922
loop_
_publ_author_name
'Kremenović, Aleksandar'
'Lazic, Biljana'
'Krüger, Hannes'
'Tribus, Martina'
'Vulić, Predrag'
_publ_section_title
;
 Monoclinic structure and nonstoichiometry of `KAlSiO₄-O1'
;
_journal_coeditor_code           QS3022
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              334
_journal_page_last               336
_journal_paper_doi               10.1107/S0108270113006069
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'K Al Si O4'
_chemical_formula_sum            'Al K O4 Si'
_chemical_formula_weight         158.2
_chemical_name_systematic
;
Potassium aluminium silicate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.0170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.6553(2)
_cell_length_b                   9.05650(10)
_cell_length_c                   8.55680(10)
_cell_measurement_reflns_used    31861
_cell_measurement_temperature    293
_cell_measurement_theta_max      47.51
_cell_measurement_theta_min      2.38
_cell_volume                     1213.20(2)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'JANA2006 (Petříček et al., 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35192
_diffrn_reflns_theta_full        47.51
_diffrn_reflns_theta_max         47.51
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.7
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.5969
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.82
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details 'Flack (1983), with 8056 Friedel pairs'
_refine_ls_abs_structure_Flack   0.32(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.44
_refine_ls_number_constraints    1
_refine_ls_number_parameters     389
_refine_ls_number_reflns         20167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0168
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+0.000625F²)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                18282
_reflns_number_total             20167
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            qs3022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'Al1 K1 O4 Si1'
_cod_database_code               2018922
_cod_database_fobs_code          2018922
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_symmetry_multiplicity
K K1 0.29498(3) -0.03227(6) 0.24888(11) 0.02487(11) Uani d 0.983(2) 2
K K2 0.20979(3) 0.02900(5) 0.74823(9) 0.02285(10) Uani d 0.989(2) 2
K K3 -0.06023(4) -0.00379(5) 0.75172(11) 0.02664(13) Uani d 0.977(2) 2
K K4 -0.10788(4) -0.01824(8) 0.25179(14) 0.02846(15) Uani d 0.892(2) 2
K K5 -0.39711(3) 0.01452(5) 0.75160(9) 0.01702(8) Uani d 0.999(2) 2
K K6 -0.45263(3) 0.00776(5) 0.25163(11) 0.01884(9) Uani d 0.909(2) 2
Si Si1 0.27484(5) -0.34492(7) 0.55560(7) 0.00732(11) Uani d 1 2
Al Al1 0.27580(5) -0.34424(9) -0.06512(8) 0.00781(14) Uani d 1 2
Al Al2 0.11335(5) -0.16717(9) 0.43553(8) 0.00704(13) Uani d 1 2
Si Si2 0.11319(5) -0.16915(8) 0.05446(7) 0.00750(12) Uani d 1 2
Si Si3 -0.05474(4) -0.33463(8) 0.55244(7) 0.00713(12) Uani d 1 2
Al Al3 -0.05485(5) -0.33616(9) -0.06213(9) 0.00798(14) Uani d 1 2
Al Al4 -0.23183(5) -0.17634(9) 0.56483(8) 0.00775(14) Uani d 1 2
Si Si4 -0.23077(5) -0.17781(8) -0.05826(7) 0.00794(12) Uani d 1 2
Si Si5 -0.40085(5) -0.32250(8) 0.44168(8) 0.00776(12) Uani d 1 2
Al Al5 -0.40016(6) -0.32430(10) 0.06499(8) 0.00892(15) Uani d 1 2
Al Al6 -0.56359(5) -0.15606(9) 0.56259(9) 0.00766(14) Uani d 1 2
Si Si6 -0.56392(5) -0.15599(8) -0.05692(7) 0.00753(12) Uani d 1 2
O O1 0.20725(15) -0.2119(2) 0.5355(2) 0.0154(4) Uani d 1 2
O O2 0.19964(15) -0.2072(3) -0.0378(3) 0.0175(4) Uani d 1 2
O O3 0.03264(13) -0.2972(3) 0.4640(3) 0.0161(4) Uani d 1 2
O O4 0.04267(14) -0.2927(3) 0.0266(3) 0.0156(4) Uani d 1 2
O O5 -0.12681(16) -0.2121(3) 0.5055(2) 0.0157(5) Uani d 1 2
O O6 -0.13258(16) -0.2082(3) -0.0074(2) 0.0146(4) Uani d 1 2
O O7 -0.30109(13) -0.2885(3) 0.4590(2) 0.0151(4) Uani d 1 2
O O8 -0.29270(13) -0.2808(3) 0.0456(2) 0.0151(4) Uani d 1 2
O O9 -0.45595(14) -0.1986(3) 0.5303(3) 0.0153(4) Uani d 1 2
O O10 -0.46470(13) -0.1926(3) -0.0242(3) 0.0145(4) Uani d 1 2
O O11 -0.63190(16) -0.2905(3) 0.4879(2) 0.0144(4) Uani d 1 2
O O12 -0.62761(15) -0.2811(3) 0.0140(2) 0.0130(4) Uani d 1 2
O O13 0.08350(18) 0.0042(2) 0.5084(3) 0.0164(5) Uani d 1 2
O O14 0.08040(17) -0.0099(2) -0.0098(2) 0.0140(5) Uani d 1 2
O O15 -0.24615(15) 0.0117(2) 0.5420(2) 0.0155(4) Uani d 1 2
O O16 -0.25041(15) -0.0039(2) -0.0347(2) 0.0156(4) Uani d 1 2
O O17 -0.58120(16) 0.0177(2) 0.4779(2) 0.0130(4) Uani d 1 2
O O18 -0.58343(15) 0.0032(2) 0.0224(2) 0.0123(4) Uani d 1 2
O O19 0.28296(9) -0.38970(16) 0.73883(19) 0.0142(3) Uani d 1 2
O O20 0.13679(9) -0.15920(17) 0.23818(17) 0.0148(3) Uani d 1 2
O O21 -0.03799(10) -0.33272(17) 0.73902(19) 0.0163(3) Uani d 1 2
O O22 -0.24583(10) -0.22158(15) 0.7594(2) 0.0161(3) Uani d 1 2
O O23 -0.42963(10) -0.32083(17) 0.26136(19) 0.0145(3) Uani d 1 2
O O24 -0.58104(10) -0.14600(18) 0.75997(19) 0.0169(3) Uani d 1 2
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al 6.4202 1.9002 1.5936 1.9646 3.0387 0.7426 31.547199 85.0886 1.1151 0.0645
0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
K 8.2186 7.4398 1.0519 0.8659 12.7949 0.7748 213.186996 41.684101 1.4228 0.2009
0.2494 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
O 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.908901 0.2508 0.0106
0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
Si 6.2915 3.0353 1.9891 1.541 2.4386 32.333698 0.6785 81.693703 1.1407 0.0817
0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O17 K1 O18 1_655 1_655 89.72(7)
O17 K1 O20 1_655 . 136.11(6)
O17 K1 O22 1_655 2_556 92.51(6)
O18 K1 O20 1_655 . 131.04(6)
O18 K1 O22 1_655 2_556 93.05(5)
O20 K1 O22 . 2_556 99.55(5)
O1 K2 O2 . 1_556 80.38(6)
O1 K2 O7 . 2_556 93.11(7)
O1 K2 O8 . 2_556 152.46(7)
O1 K2 O13 . . 58.00(7)
O1 K2 O14 . 1_556 110.63(6)
O2 K2 O7 1_556 2_556 152.03(7)
O2 K2 O8 1_556 2_556 94.84(7)
O2 K2 O13 1_556 . 111.55(7)
O2 K2 O14 1_556 1_556 53.74(7)
O7 K2 O8 2_556 2_556 78.40(6)
O7 K2 O13 2_556 . 86.86(7)
O7 K2 O14 2_556 1_556 150.53(7)
O8 K2 O13 2_556 . 145.61(7)
O8 K2 O14 2_556 1_556 87.07(6)
O13 K2 O14 . 1_556 91.13(7)
O3 K3 O4 2_556 2_556 88.46(7)
O3 K3 O6 2_556 1_556 166.68(7)
O4 K3 O6 2_556 1_556 89.58(7)
O5 K4 O6 . . 102.19(7)
O5 K4 O19 . 2_556 97.25(6)
O5 K4 O21 . 2_556 115.74(7)
O6 K4 O19 . 2_556 97.64(6)
O6 K4 O21 . 2_556 119.41(7)
O19 K4 O21 2_556 2_556 120.57(5)
O9 K5 O10 . 1_556 83.29(6)
O9 K5 O11 . 2_456 89.60(7)
O9 K5 O12 . 2_456 168.91(7)
O9 K5 O15 . . 81.39(6)
O9 K5 O16 . 1_556 128.74(6)
O10 K5 O11 1_556 2_456 167.52(7)
O10 K5 O12 1_556 2_456 90.23(7)
O10 K5 O15 1_556 . 133.53(6)
O10 K5 O16 1_556 1_556 80.57(6)
O11 K5 O12 2_456 2_456 95.07(7)
O11 K5 O15 2_456 . 54.69(7)
O11 K5 O16 2_456 1_556 111.82(7)
O12 K5 O15 2_456 . 109.51(6)
O12 K5 O16 2_456 1_556 58.39(6)
O15 K5 O16 . 1_556 75.72(6)
O10 K6 O17 . . 121.48(6)
O10 K6 O18 . . 53.01(6)
O10 K6 O19 . 2_556 106.45(6)
O10 K6 O23 . . 54.96(5)
O17 K6 O18 . . 87.68(6)
O17 K6 O19 . 2_556 130.47(6)
O17 K6 O23 . . 95.69(5)
O18 K6 O19 . 2_556 134.92(6)
O18 K6 O23 . . 95.24(5)
O19 K6 O23 2_556 . 102.31(4)
O1 Si1 O11 . 1_655 108.71(12)
O1 Si1 O15 . 2_546 111.41(12)
O1 Si1 O19 . . 109.91(10)
O11 Si1 O15 1_655 2_546 107.85(12)
O11 Si1 O19 1_655 . 110.19(10)
O15 Si1 O19 2_546 . 108.75(9)
O2 Al1 O12 . 1_655 107.89(12)
O2 Al1 O16 . 2_545 111.96(11)
O2 Al1 O19 . 1_554 110.18(10)
O12 Al1 O16 1_655 2_545 106.32(11)
O12 Al1 O19 1_655 1_554 113.32(9)
O16 Al1 O19 2_545 1_554 107.18(9)
O1 Al2 O3 . . 112.61(11)
O1 Al2 O13 . . 104.91(12)
O1 Al2 O20 . . 107.99(9)
O3 Al2 O13 . . 110.98(12)
O3 Al2 O20 . . 108.58(10)
O13 Al2 O20 . . 111.75(10)
O2 Si2 O4 . . 111.16(12)
O2 Si2 O14 . . 106.87(13)
O2 Si2 O20 . . 107.33(10)
O4 Si2 O14 . . 110.74(13)
O4 Si2 O20 . . 110.09(10)
O14 Si2 O20 . . 110.56(10)
O3 Si3 O5 . . 109.30(12)
O3 Si3 O13 . 2_546 106.12(13)
O3 Si3 O21 . . 109.02(10)
O5 Si3 O13 . 2_546 110.03(13)
O5 Si3 O21 . . 110.34(10)
O13 Si3 O21 2_546 . 111.91(10)
O4 Al3 O6 . . 110.04(12)
O4 Al3 O14 . 2_545 104.55(12)
O4 Al3 O21 . 1_554 106.89(10)
O6 Al3 O14 . 2_545 110.25(12)
O6 Al3 O21 . 1_554 111.11(9)
O14 Al3 O21 2_545 1_554 113.71(9)
O5 Al4 O7 . . 109.03(11)
O5 Al4 O15 . . 105.75(12)
O5 Al4 O22 . . 110.78(9)
O7 Al4 O15 . . 115.81(11)
O7 Al4 O22 . . 106.49(9)
O15 Al4 O22 . . 109.01(9)
O6 Si4 O8 . . 108.92(11)
O6 Si4 O16 . . 108.18(13)
O6 Si4 O22 . 1_554 110.67(10)
O8 Si4 O16 . . 112.34(12)
O8 Si4 O22 . 1_554 107.51(10)
O16 Si4 O22 . 1_554 109.23(9)
O7 Si5 O9 . . 110.26(12)
O7 Si5 O17 . 2_446 107.52(12)
O7 Si5 O23 . . 111.13(10)
O9 Si5 O17 . 2_446 109.22(12)
O9 Si5 O23 . . 107.24(10)
O17 Si5 O23 2_446 . 111.47(10)
O8 Al5 O10 . . 111.43(11)
O8 Al5 O18 . 2_445 107.70(12)
O8 Al5 O23 . . 110.16(9)
O10 Al5 O18 . 2_445 109.84(11)
O10 Al5 O23 . . 104.86(10)
O18 Al5 O23 2_445 . 112.89(9)
O9 Al6 O11 . . 112.28(12)
O9 Al6 O17 . . 106.46(12)
O9 Al6 O24 . . 108.72(10)
O11 Al6 O17 . . 112.29(11)
O11 Al6 O24 . . 107.50(10)
O17 Al6 O24 . . 109.54(9)
O10 Si6 O12 . . 112.47(12)
O10 Si6 O18 . . 106.95(12)
O10 Si6 O24 . 1_554 110.16(10)
O12 Si6 O18 . . 110.33(12)
O12 Si6 O24 . 1_554 107.67(10)
O18 Si6 O24 . 1_554 109.25(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
K1 O17 1_655 2.793(2)
K1 O18 1_655 2.736(2)
K1 O20 . 2.7318(15)
K1 O22 2_556 2.9179(15)
K2 O1 . 2.841(2)
K2 O2 1_556 2.820(2)
K2 O7 2_556 2.814(2)
K2 O8 2_556 2.786(2)
K2 O13 . 2.858(3)
K2 O14 1_556 2.918(2)
K3 O3 2_556 2.664(2)
K3 O4 2_556 2.707(2)
K3 O6 1_556 2.993(2)
K4 O5 . 2.808(2)
K4 O6 . 2.833(2)
K4 O19 2_556 2.9790(16)
K4 O21 2_556 2.8361(17)
K5 O9 . 2.856(2)
K5 O10 1_556 2.885(2)
K5 O11 2_456 2.743(2)
K5 O12 2_456 2.756(2)
K5 O15 . 2.967(2)
K5 O16 1_556 2.940(2)
K6 O10 . 2.983(2)
K6 O17 . 2.795(2)
K6 O18 . 2.835(2)
K6 O19 2_556 2.8152(15)
K6 O23 . 2.9987(16)
Si1 O1 . 1.613(2)
Si1 O11 1_655 1.646(3)
Si1 O15 2_546 1.608(2)
Si1 O19 . 1.6243(17)
Al1 O2 . 1.737(3)
Al1 O12 1_655 1.752(2)
Al1 O16 2_545 1.725(2)
Al1 O19 1_554 1.7311(18)
Al2 O1 . 1.748(2)
Al2 O3 . 1.744(2)
Al2 O13 . 1.736(2)
Al2 O20 . 1.7298(16)
Si2 O2 . 1.604(2)
Si2 O4 . 1.590(2)
Si2 O14 . 1.627(2)
Si2 O20 . 1.6173(16)
Si3 O3 . 1.600(2)
Si3 O5 . 1.633(3)
Si3 O13 2_546 1.614(2)
Si3 O21 . 1.6179(18)
Al3 O4 . 1.750(2)
Al3 O6 . 1.744(3)
Al3 O14 2_545 1.736(2)
Al3 O21 1_554 1.7222(18)
Al4 O5 . 1.751(3)
Al4 O7 . 1.740(2)
Al4 O15 . 1.728(2)
Al4 O22 . 1.7284(18)
Si4 O6 . 1.621(3)
Si4 O8 . 1.612(2)
Si4 O16 . 1.618(2)
Si4 O22 1_554 1.6272(18)
Si5 O7 . 1.599(2)
Si5 O9 . 1.606(2)
Si5 O17 2_446 1.627(2)
Si5 O23 . 1.6073(17)
Al5 O8 . 1.736(2)
Al5 O10 . 1.739(2)
Al5 O18 2_445 1.751(2)
Al5 O23 . 1.7429(17)
Al6 O9 . 1.751(2)
Al6 O11 . 1.742(3)
Al6 O17 . 1.754(2)
Al6 O24 . 1.7134(18)
Si6 O10 . 1.613(2)
Si6 O12 . 1.627(2)
Si6 O18 . 1.622(2)
Si6 O24 1_554 1.5921(17)
