In Situ X-ray Single-Crystal Study on the Dehydration Mechanism in the Monoclinic Polytype of Tschernichite, the Mineral Analog of Zeolite Beta
Alberti, A.; Cruciani, G.; Galli, E.; Millini, R.; Zanardi, S.; Journal of Physical Chemistry C 111 (2007) 4503–; doi:10.1021/jp065145s

data_1505048
_publ_section_title
;
 In Situ X-ray Single-Crystal Study on the Dehydration Mechanism in the
 Monoclinic Polytype of Tschernichite, the Mineral Analog of Zeolite Beta
;
_journal_issue                   12
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              4503
_journal_paper_doi               10.1021/jp065145s
_journal_volume                  111
_journal_year                    2007
_chemical_formula_moiety
'Ca1.99 Mg0.10 Na0.20 K0.08 Ba0.01 H8.90 O4.45 Al4.50 Si11.50 O32'
_chemical_formula_sum            'Ca1.9 Mg0.17 O36.44 Si16'
_chemical_formula_weight         1112.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 114.340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8790(10)
_cell_length_b                   17.8880(10)
_cell_length_c                   14.6350(10)
_cell_measurement_reflns_used    4163
_cell_measurement_temperature    353(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      1.53
_cell_volume                     4264.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      353(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_av_sigmaI/netI    0.1538
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6857
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated piramid'
_exptl_crystal_F_000             2103
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.742
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.2163
_refine_ls_R_factor_gt           0.1406
_refine_ls_shift/su_max          0.200
_refine_ls_shift/su_mean         0.200
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2250P)^2^+81.5755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3442
_refine_ls_wR_factor_ref         0.4130
_reflns_number_gt                2286
_reflns_number_total             4163
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            jp065145ssi20061211_010532.cif
_cod_data_source_block           beta_80
_cod_original_cell_volume        4264.5(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1505048