#------------------------------------------------------------------------------
#$Date: 2019-11-15 08:16:58 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/06/2300649.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_2300649
loop_
_publ_author_name
'Giacobbe, Carlotta'
'Wright, Jonathan'
'Dejoie, Catherine'
'Tafforeau, Paul'
'Berruyer, Camille'
'Vigliaturo, Ruggero'
'Gieré, Reto'
'Gualtieri, Alessandro F.'
_publ_section_title
;
 Depicting the crystal structure of fibrous ferrierite from British
 Columbia using a combined synchrotron techniques approach
;
_journal_coeditor_code           KC5102
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S1600576719013980
_journal_volume                  52
_journal_year                    2019
_chemical_formula_moiety         'Al6.24 K1.03 O77.8 Si29.76, 4(Mg0.5 O2.8)'
_chemical_formula_sum            'Al6.24 K1.03 Mg2.18 O88.58 Si29.76'
_chemical_formula_weight         2514.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_audit_creation_date             2019-08-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.50900(10)
_cell_length_b                   14.13950(10)
_cell_length_c                   19.2362(2)
_cell_measurement_reflns_used    6211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      6211
_cell_measurement_theta_min      1.27
_cell_volume                     2042.37(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.694
_diffrn_measurement_device_type  'nanoscope ID11'
_diffrn_measurement_method       rotation
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.20645
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.694
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38588
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.694
_diffrn_reflns_theta_full        7.116
_diffrn_reflns_theta_max         12.552
_diffrn_reflns_theta_min         1.474
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_description       fibre
_exptl_crystal_F_000             1252
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1123P)²+0.8578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3119
_reflns_number_total             3785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            kc5102sup1.cif
_cod_data_source_block           I
_cod_database_code               2300649
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   12.55
_olex2_refinement_description
;
1. Shared sites
{Si1, Al1}
{Si2, Al2}
2. Uiso/Uaniso restraints and constraints
Uanis(Si1) = Uanis(Al1)
Uanis(Si2) = Uanis(Al2)
3. Others
 Fixed Sof: K1(0.0643) Si1(0.04) Al1(0.21) Si2(0.32) Al2(0.18)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
K1 K 0.500000 1.000000 0.4254(3) 0.0508(13) Uani 0.2572 4 d S T P
Mg1 Mg 0.500000 0.500000 0.500000 0.0305(7) Uani 1 8 d S T P
Si1 Si 0.500000 1.000000 0.15498(5) 0.0185(7) Uani 0.16 4 d S T P
Al1 Al 0.500000 1.000000 0.15498(5) 0.0185(7) Uani 0.84 4 d S T P
Si2 Si 0.000000 0.70275(4) 0.41582(3) 0.0181(6) Uani 0.64 2 d S T P
Al2 Al 0.000000 0.70275(4) 0.41582(3) 0.0181(6) Uani 0.36 2 d S T P
Si3 Si 0.20782(9) 1.000000 0.27223(4) 0.0256(7) Uani 1 2 d S T P
Si4 Si 0.29377(6) 0.79765(3) 0.32302(3) 0.0218(6) Uani 1 1 d . . .
O1 O 0.000000 0.7163(3) 0.500000 0.0407(10) Uani 1 4 d S T P
O2 O 0.000000 1.000000 0.2494(3) 0.0439(10) Uani 1 4 d S T P
O3 O 0.000000 0.5892(2) 0.3980(2) 0.0664(13) Uani 1 2 d S T P
O4 O 0.3205(6) 1.000000 0.2016(2) 0.0802(16) Uani 1 2 d S T P
O5 O 0.250000 0.750000 0.250000 0.0577(10) Uani 1 2 d S T P
O6 O 0.500000 0.7813(2) 0.34276(18) 0.0473(9) Uani 1 2 d S T P
O7 O 0.1806(3) 0.7511(2) 0.38449(12) 0.0584(9) Uani 1 1 d . . .
O8 O 0.2527(4) 0.90928(14) 0.32131(14) 0.0553(9) Uani 1 1 d . . .
WAT1 O 0.2345(4) 0.500000 0.500000 0.0411(10) Uani 1 4 d S T P
WAT2 O 0.500000 0.4348(9) 0.4034(4) 0.073(4) Uani 0.50(2) 2 d S T P
WAT3 O 0.500000 0.3707(8) 0.4503(7) 0.072(5) Uani 0.398(19) 2 d S T P
WAT4 O 0.714(6) 0.884(2) 0.500000 0.142(18) Uani 0.37(4) 2 d S T P
WAT5 O 0.588(6) 0.819(7) 0.500000 0.28(4) Uani 0.35(5) 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.0060 0.0199 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg -0.0033 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0024 0.0004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si -0.0024 0.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al -0.0024 0.0051 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
K1 K1 O8 131.57(10) 9_676 12_655
K1 K1 O8 131.57(10) 9_676 2_675
K1 K1 O8 131.57(10) 9_676 11_575
K1 K1 WAT5 61.6(8) 9_676 .
K1 K1 WAT5 61.6(8) 9_676 9_676
K1 K1 WAT5 61.6(8) 9_676 11_575
K1 K1 WAT5 61.6(8) 9_676 3_656
O8 K1 O8 96.9(2) 11_575 12_655
O8 K1 O8 75.98(16) 11_575 2_675
O8 K1 O8 50.32(10) 12_655 2_675
WAT4 K1 K1 58.0(3) 3_656 9_676
WAT4 K1 K1 58.0(3) 9_676 9_676
WAT4 K1 K1 58.0(3) . 9_676
WAT4 K1 K1 58.0(3) 11_575 9_676
WAT4 K1 O8 117.4(8) 3_656 12_655
WAT4 K1 O8 104.1(9) . 2_675
WAT4 K1 O8 167.1(6) 3_656 2_675
WAT4 K1 O8 167.1(6) 9_676 12_655
WAT4 K1 O8 74.3(4) 11_575 2_675
WAT4 K1 O8 117.4(8) 9_676 2_675
WAT4 K1 O8 74.3(4) 9_676 11_575
WAT4 K1 O8 104.1(9) 3_656 11_575
WAT4 K1 O8 117.4(8) 11_575 11_575
WAT4 K1 O8 104.1(9) 11_575 12_655
WAT4 K1 O8 74.3(4) . 12_655
WAT4 K1 O8 167.1(6) . 11_575
WAT4 K1 WAT4 73(2) . 3_656
WAT4 K1 WAT4 74.4(17) 3_656 9_676
WAT4 K1 WAT4 73(2) 11_575 9_676
WAT4 K1 WAT4 115.9(5) 11_575 3_656
WAT4 K1 WAT4 115.9(5) . 9_676
WAT4 K1 WAT4 74.4(17) . 11_575
WAT4 K1 WAT5 26.1(9) 3_656 3_656
WAT4 K1 WAT5 113.1(9) 3_656 11_575
WAT4 K1 WAT5 50.4(17) 11_575 9_676
WAT4 K1 WAT5 26.1(9) . .
WAT4 K1 WAT5 50.4(17) . 3_656
WAT4 K1 WAT5 97.6(17) 11_575 .
WAT4 K1 WAT5 97.6(17) 3_656 9_676
WAT4 K1 WAT5 50.4(17) 3_656 .
WAT4 K1 WAT5 50.4(17) 9_676 11_575
WAT4 K1 WAT5 26.1(9) 9_676 9_676
WAT4 K1 WAT5 113.1(9) . 9_676
WAT4 K1 WAT5 97.6(17) 9_676 3_656
WAT4 K1 WAT5 113.1(9) 11_575 3_656
WAT4 K1 WAT5 97.6(17) . 11_575
WAT4 K1 WAT5 113.1(9) 9_676 .
WAT4 K1 WAT5 26.1(9) 11_575 11_575
WAT5 K1 O8 79.6(7) . 12_655
WAT5 K1 O8 79.6(7) 11_575 2_675
WAT5 K1 O8 79.6(7) 9_676 11_575
WAT5 K1 O8 122.9(8) 11_575 12_655
WAT5 K1 O8 144.4(12) 3_656 2_675
WAT5 K1 O8 144.4(12) 9_676 12_655
WAT5 K1 O8 122.9(8) 3_656 11_575
WAT5 K1 O8 95.1(11) 3_656 12_655
WAT5 K1 O8 95.1(11) 9_676 2_675
WAT5 K1 O8 144.4(12) . 11_575
WAT5 K1 O8 95.1(11) 11_575 11_575
WAT5 K1 O8 122.9(8) . 2_675
WAT5 K1 WAT5 25(2) 11_575 9_676
WAT5 K1 WAT5 117(2) 9_676 3_656
WAT5 K1 WAT5 123.1(17) 11_575 3_656
WAT5 K1 WAT5 25(2) . 3_656
WAT5 K1 WAT5 123.1(17) . 9_676
WAT5 K1 WAT5 117(2) . 11_575
WAT1 Mg1 WAT1 180.0 . 9_666
WAT1 Mg1 WAT2 90.000(1) 9_666 .
WAT1 Mg1 WAT2 90.000(2) 9_666 10_556
WAT1 Mg1 WAT2 90.000(2) 9_666 2_665
WAT1 Mg1 WAT2 90.000(1) . 9_666
WAT1 Mg1 WAT2 90.000(1) . 2_665
WAT1 Mg1 WAT2 90.000(2) 9_666 9_666
WAT1 Mg1 WAT2 90.000(2) . 10_556
WAT1 Mg1 WAT2 90.000(2) . .
WAT1 Mg1 WAT3 90.000(2) . .
WAT1 Mg1 WAT3 90.000(4) . 10_556
WAT1 Mg1 WAT3 90.000(4) 9_666 2_665
WAT1 Mg1 WAT3 90.000(1) 9_666 .
WAT1 Mg1 WAT3 90.000(1) . 2_665
WAT1 Mg1 WAT3 90.000(1) . 9_666
WAT1 Mg1 WAT3 90.000(2) 9_666 9_666
WAT1 Mg1 WAT3 90.000(1) 9_666 10_556
WAT2 Mg1 WAT2 180.0 . 9_666
WAT2 Mg1 WAT2 127.2(8) 9_666 2_665
WAT2 Mg1 WAT2 52.8(8) . 2_665
WAT2 Mg1 WAT2 180.0 10_556 2_665
WAT2 Mg1 WAT2 52.8(8) 9_666 10_556
WAT2 Mg1 WAT2 127.2(8) . 10_556
WAT3 Mg1 WAT2 36.0(5) 9_666 9_666
WAT3 Mg1 WAT2 91.2(7) 9_666 2_665
WAT3 Mg1 WAT2 91.2(7) 2_665 9_666
WAT3 Mg1 WAT2 88.8(7) 9_666 10_556
WAT3 Mg1 WAT2 36.0(5) 2_665 2_665
WAT3 Mg1 WAT2 36.0(5) 10_556 10_556
WAT3 Mg1 WAT2 91.2(7) 10_556 .
WAT3 Mg1 WAT2 144.0(5) 2_665 10_556
WAT3 Mg1 WAT2 144.0(5) 10_556 2_665
WAT3 Mg1 WAT2 144.0(5) 9_666 .
WAT3 Mg1 WAT2 88.8(7) . 2_665
WAT3 Mg1 WAT2 88.8(7) 10_556 9_666
WAT3 Mg1 WAT2 144.0(5) . 9_666
WAT3 Mg1 WAT2 88.8(7) 2_665 .
WAT3 Mg1 WAT2 36.0(5) . .
WAT3 Mg1 WAT2 91.2(7) . 10_556
WAT3 Mg1 WAT3 180.0 10_556 2_665
WAT3 Mg1 WAT3 55.2(9) 9_666 2_665
WAT3 Mg1 WAT3 55.2(9) 10_556 .
WAT3 Mg1 WAT3 124.8(9) 9_666 10_556
WAT3 Mg1 WAT3 180.0 9_666 .
WAT3 Mg1 WAT3 124.8(9) 2_665 .
O3 Si1 O3 102.1(3) 13_565 14
O4 Si1 O3 110.38(12) 2_675 13_565
O4 Si1 O3 110.38(12) . 13_565
O4 Si1 O3 110.38(12) 2_675 14
O4 Si1 O3 110.38(12) . 14
O4 Si1 O4 112.8(4) . 2_675
O1 Si2 O3 108.8(2) . .
O1 Si2 O7 108.49(11) . 12
O1 Si2 O7 108.49(11) . .
O7 Si2 O3 109.42(12) . .
O7 Si2 O3 109.42(13) 12 .
O7 Si2 O7 112.2(2) . 12
O2 Si3 K1 142.39(19) . .
O2 Si3 O8 110.87(15) . 11_575
O2 Si3 O8 110.87(15) . .
O4 Si3 K1 111.43(19) . .
O4 Si3 O2 106.2(3) . .
O4 Si3 O8 112.52(15) . .
O4 Si3 O8 112.52(15) . 11_575
O8 Si3 K1 53.94(10) . .
O8 Si3 K1 53.94(10) 11_575 .
O8 Si3 O8 104.00(18) . 11_575
O5 Si4 K1 149.24(8) . .
O5 Si4 O6 110.21(13) . .
O5 Si4 O7 111.65(9) . .
O5 Si4 O8 110.95(10) . .
O6 Si4 K1 66.09(13) . .
O7 Si4 K1 98.23(12) . .
O7 Si4 O6 106.11(15) . .
O7 Si4 O8 108.49(16) . .
O8 Si4 K1 49.50(10) . .
O8 Si4 O6 109.28(16) . .
Si2 O1 Si2 166.5(3) 10_556 .
Si3 O2 Si3 148.6(4) 2_575 .
Si1 O3 Si2 153.1(3) 13_565 .
Si3 O4 Si1 155.5(4) . .
Si4 O5 Si4 180.0 . 13_565
Si4 O6 Si4 148.0(2) . 12_655
Si4 O7 Si2 152.45(16) . .
Si3 O8 K1 100.20(12) . .
Si4 O8 K1 106.59(12) . .
Si4 O8 Si3 145.56(18) . .
WAT3 WAT2 Mg1 71.5(4) . .
WAT2 WAT3 Mg1 72.5(6) . .
K1 WAT4 K1 64.1(5) 9_676 .
WAT5 WAT4 K1 90(4) . .
WAT5 WAT4 K1 90(4) . 9_676
K1 WAT5 K1 56.9(17) 9_676 .
WAT4 WAT5 K1 64(4) . .
WAT4 WAT5 K1 64(4) . 9_676
WAT5 WAT5 K1 77.3(10) 3_656 .
WAT5 WAT5 K1 77.3(10) 3_656 9_676
WAT5 WAT5 WAT4 136(4) 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 K1 2.870(12) 9_676
K1 O8 3.017(5) 2_675
K1 O8 3.017(5) 12_655
K1 O8 3.017(5) 11_575
K1 WAT4 2.705(19) .
K1 WAT4 2.71(2) 11_575
K1 WAT4 2.705(19) 9_676
K1 WAT4 2.705(19) 3_656
K1 WAT5 3.01(8) 9_676
K1 WAT5 3.01(8) 11_575
K1 WAT5 3.01(8) .
K1 WAT5 3.01(8) 3_656
Mg1 WAT1 1.994(3) .
Mg1 WAT1 1.994(3) 9_666
Mg1 WAT2 2.075(7) 2_665
Mg1 WAT2 2.075(7) 9_666
Mg1 WAT2 2.075(7) .
Mg1 WAT2 2.075(7) 10_556
Mg1 WAT3 2.064(8) 9_666
Mg1 WAT3 2.064(8) .
Mg1 WAT3 2.064(8) 10_556
Mg1 WAT3 2.064(8) 2_665
Si1 O3 1.622(3) 13_565
Si1 O3 1.622(3) 14
Si1 O4 1.619(3) .
Si1 O4 1.619(3) 2_675
Si2 O1 1.6305(8) .
Si2 O3 1.642(3) .
Si2 O7 1.6342(18) 12
Si2 O7 1.6342(18) .
Si3 O2 1.6211(16) .
Si3 O4 1.601(4) .
Si3 O8 1.628(2) .
Si3 O8 1.628(2) 11_575
Si4 O5 1.5921(5) .
Si4 O6 1.6112(10) .
Si4 O7 1.5979(19) .
Si4 O8 1.6085(19) .
WAT2 WAT3 1.280(16) .
WAT4 WAT5 1.33(6) .
WAT5 WAT5 1.32(10) 3_656

_cod_database_fobs_code 2300649
