Elucidation of correlated disorder in zeolite IM-18
Wang, Xiaoge; Shen, Yihan; Liu, Rongli; Liu, Xiaolong; Lin, Cong; Shi, Dier; Chen, Yanping; Liao, Fuhui; Lin, Jianhua; Sun, Junliang; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619003172

data_2108393
_publ_section_title
;
 Elucidation of correlated disorder in zeolite IM-18
;
_journal_coeditor_code           DQ5034SUP1
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619003172
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'C7 H11 F Ge3.84 N2 O24 Si8.16'
_chemical_formula_weight         1034.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9725(14)
_cell_length_b                   5.2733(6)
_cell_length_c                   17.0318(17)
_cell_measurement_reflns_used    1058
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.4610
_cell_measurement_theta_min      4.3200
_cell_volume                     1344.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2926
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    4.734
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulky
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         904
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+3.4025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                769
_reflns_number_total             904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            dq5034sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Imma
_cod_database_code               2108393
_cod_database_fobs_code 2108393