Depicting the crystal structure of fibrous ferrierite from British Columbia using a combined synchrotron techniques approach
Giacobbe, Carlotta; Wright, Jonathan; Dejoie, Catherine; Tafforeau, Paul; Berruyer, Camille; Vigliaturo, Ruggero; Gieré, Reto; Gualtieri, Alessandro F.; Journal of Applied Crystallography 52 (2019) –; doi:10.1107/S1600576719013980

data_2300649
_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/[\s^2^(Fo^2^)+(0.1123P)^2^+0.8578P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            kc5102sup1.cif
_cod_data_source_block           I
_cod_database_code               2300649
_shelx_shelxl_version_number     2018/1
_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)
;
_shelx_res_checksum              42144
_shelx_hkl_checksum              63355
_olex2_submission_special_instructions 'No special instructions were received'
_cod_database_fobs_code 2300649