#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/50/1505048.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1505048
loop_
_publ_author_name
'Alberti, A.'
'Cruciani, G.'
'Galli, E.'
'Millini, R.'
'Zanardi, S.'
_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 κ-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/[σ²(Fo²)+(0.2250P)²+81.5755P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 0.17066(15) 0.83419(14) 0.88898(19) 0.0265(6) Uani 1 1 d .
Si2 Si 0.20748(15) 0.54293(13) 0.11415(19) 0.0250(6) Uani 1 1 d .
Si3 Si 0.19380(14) 0.41798(14) 0.25041(19) 0.0235(6) Uani 1 1 d .
Si4 Si 0.39383(16) 0.01920(14) 0.6141(2) 0.0266(6) Uani 1 1 d .
Si5 Si 0.52067(16) 0.14618(14) 0.61390(19) 0.0266(6) Uani 1 1 d .
Si6 Si 0.5000 0.27645(19) 0.7500 0.0229(8) Uani 1 2 d S
Si7 Si 0.29772(16) 0.29245(13) 0.38995(19) 0.0261(6) Uani 1 1 d .
Si8 Si 0.41970(15) 0.16974(14) 0.3866(2) 0.0262(6) Uani 1 1 d .
Si9 Si 0.5000 0.11143(19) 0.2500 0.0232(8) Uani 1 2 d S
O1 O 0.2080(4) 0.9151(4) 0.8751(6) 0.0437(19) Uani 1 1 d .
O2 O 0.5765(5) 0.3326(4) 0.8006(6) 0.049(2) Uani 1 1 d .
O3 O 0.2242(5) 0.7660(4) 0.8750(6) 0.050(2) Uani 1 1 d .
O4 O 0.6692(5) 0.3345(4) 1.0027(6) 0.051(2) Uani 1 1 d .
O5 O 0.2345(4) 0.4797(4) 0.2017(6) 0.045(2) Uani 1 1 d .
O6 O 0.1425(5) 0.6011(5) 0.1288(6) 0.052(2) Uani 1 1 d .
O7 O 0.1656(4) 0.4993(4) 0.0057(5) 0.0408(19) Uani 1 1 d .
O8 O 0.1687(5) 0.4549(5) 0.3363(7) 0.055(2) Uani 1 1 d .
O9 O 0.2661(5) 0.3556(4) 0.2997(6) 0.047(2) Uani 1 1 d .
O10 O 0.1138(4) 0.3810(5) 0.1554(6) 0.049(2) Uani 1 1 d .
O11 O 0.4604(6) 0.0810(5) 0.6253(6) 0.061(2) Uani 1 1 d .
O12 O 0.0661(5) 0.5616(4) 0.3426(6) 0.053(3) Uani 1 1 d .
O13 O 0.5100(5) 0.2263(4) 0.6632(6) 0.057(2) Uani 1 1 d .
O14 O 0.4994(4) 0.1626(4) 0.4933(5) 0.0368(18) Uani 1 1 d .
O15 O 0.3751(5) 0.2511(4) 0.3769(6) 0.051(2) Uani 1 1 d .
O16 O 0.4509(4) 0.1686(4) 0.2981(5) 0.0416(17) Uani 1 1 d .
Ca1 Ca 0.1387(2) 0.3640(2) 0.0011(3) 0.0407(10) Uani 0.58 1 d P
Ca2 Ca 0.3114(18) 0.5229(16) 0.000(2) 0.033(7) Uiso 0.06 1 d P
Ca3 Ca 0.4731(13) 0.6854(12) 0.0116(18) 0.044(5) Uiso 0.11 1 d P
Ca5 Ca 0.392(5) 0.307(4) 0.243(7) 0.17(3) Uiso 0.09 1 d P
Mg Mg 0.3569(13) 0.2508(13) 0.2510(18) 0.005(5) Uiso 0.09 1 d P
Ca6 Ca 0.024(6) 0.488(7) -0.009(11) 0.26(4) Uiso 0.11 1 d P
W1 O 0.144(4) 0.227(4) 0.074(5) 0.16(2) Uiso 0.29 1 d P
W2 O 0.139(2) 0.2659(19) -0.102(3) 0.155(12) Uiso 0.52 1 d P
W3 O 0.269(3) 0.303(3) 0.118(5) 0.149(19) Uiso 0.31 1 d P
W4 O 0.216(3) 0.375(3) -0.111(4) 0.090(15) Uiso 0.23 1 d P
X11 O 0.015(3) -0.002(2) -0.095(4) 0.047(11) Uiso 0.16 1 d P
X13 O 0.147(4) 0.163(4) 0.004(6) 0.12(2) Uiso 0.20 1 d P
X15 O 0.0000 -0.040(4) 0.7500 0.21(3) Uiso 0.51 2 d SP
X16 O 0.158(4) 0.114(4) 0.158(6) 0.16(3) Uiso 0.26 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0672 0.0654 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
