Pure Silica Large Pore Zeolite ITQ-7: Synthetic Strategies, Structure-Directing Effects, and Control and Nature of Structural Disorder
Villaescusa, L. A.; Díaz, I.; Barrett, P. A.; Nair, S.; LLoris-Cormano, J. M.; Martínez-Mañez, R.; Tsapatsis, M.; Liu, Z.; Terasaki, O.; Camblor, M. A.; Chemistry of Materials 19 (2007) 1601–; doi:10.1021/cm0622248

data_4001288
_publ_section_title
;
 Pure Silica Large Pore Zeolite ITQ-7:&#x00A0; Synthetic Strategies,
 Structure-Directing Effects, and Control and Nature of Structural
 Disorder
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1601
_journal_paper_doi               10.1021/cm0622248
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C14 H28 Br N O'
_chemical_formula_weight         306.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.800(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.1795(15)
_cell_length_b                   14.494(3)
_cell_length_c                   26.543(4)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.66
_cell_volume                     3117.7(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8687
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        2.86
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_T_max  0.7990
_exptl_absorpt_correction_T_min  0.7666
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.208
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_obs          0.0581
_refine_ls_shift/esd_max         0.063
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1958
_refine_ls_wR_factor_obs         0.1425
_reflns_number_observed          2643
_reflns_number_total             4077
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cm0622248si20060918_052400.cif
_cod_data_source_block           e347b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3117.5(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4001288