#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/50/1505050.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_1505050
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 Al4.50 Si11.50 O32'
_chemical_formula_sum            'Ca1.86 Mg0.18 O32 Si16'
_chemical_formula_weight         1039.26
_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                 114.220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.829(2)
_cell_length_b                   17.828(3)
_cell_length_c                   14.671(2)
_cell_measurement_reflns_used    4615
_cell_measurement_temperature    523(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      3.00
_cell_volume                     4252.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      523(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_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  0.1582
_diffrn_reflns_av_sigmaI/netI    0.2229
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9251
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.793
_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    0.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated piramid'
_exptl_crystal_F_000             2058
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.805
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.2877
_refine_ls_R_factor_gt           0.1492
_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)+(0.2453P)²+33.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3536
_refine_ls_wR_factor_ref         0.4562
_reflns_number_gt                2006
_reflns_number_total             4615
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            jp065145ssi20061211_010728.cif
_cod_data_source_block           beta_250
_cod_original_cell_volume        4252.8(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1505050
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 0.16998(18) 0.83424(18) 0.8890(2) 0.0497(8) Uani 1 1 d .
Si2 Si 0.20545(17) 0.54202(16) 0.1121(2) 0.0443(8) Uani 1 1 d .
Si3 Si 0.19470(16) 0.41602(18) 0.2494(2) 0.0441(7) Uani 1 1 d .
Si4 Si 0.39363(19) 0.02061(18) 0.6189(2) 0.0527(9) Uani 1 1 d .
Si5 Si 0.52122(18) 0.14773(18) 0.6187(2) 0.0506(9) Uani 1 1 d .
Si6 Si 0.5000 0.2793(2) 0.7500 0.0477(12) Uani 1 2 d S
Si7 Si 0.29621(18) 0.29155(17) 0.3891(2) 0.0492(8) Uani 1 1 d .
Si8 Si 0.41991(16) 0.16764(17) 0.3878(2) 0.0439(7) Uani 1 1 d .
Si9 Si 0.5000 0.1123(2) 0.2500 0.0412(10) Uani 1 2 d S
O1 O 0.2123(5) 0.9115(4) 0.8796(6) 0.074(2) Uani 1 1 d .
O2 O 0.5784(5) 0.3319(4) 0.8039(7) 0.077(3) Uani 1 1 d .
O3 O 0.2194(5) 0.7615(5) 0.8742(6) 0.077(3) Uani 1 1 d .
O4 O 0.6710(5) 0.3316(5) 1.0035(5) 0.074(2) Uani 1 1 d .
O5 O 0.2306(5) 0.4766(5) 0.1926(6) 0.071(3) Uani 1 1 d .
O6 O 0.1356(5) 0.5931(5) 0.1278(7) 0.086(3) Uani 1 1 d .
O7 O 0.1643(4) 0.5026(5) 0.0010(5) 0.064(2) Uani 1 1 d .
O8 O 0.1702(5) 0.4551(6) 0.3338(6) 0.085(3) Uani 1 1 d .
O9 O 0.2670(5) 0.3539(5) 0.3043(6) 0.078(3) Uani 1 1 d .
O10 O 0.1136(5) 0.3811(6) 0.1578(6) 0.093(3) Uani 1 1 d .
O11 O 0.4625(6) 0.0831(6) 0.6313(7) 0.098(3) Uani 1 1 d .
O12 O 0.0650(6) 0.5601(5) 0.3398(7) 0.097(3) Uani 1 1 d .
O13 O 0.5138(6) 0.2271(5) 0.6687(6) 0.089(3) Uani 1 1 d .
O14 O 0.4984(4) 0.1621(4) 0.4954(5) 0.060(2) Uani 1 1 d .
O15 O 0.3697(5) 0.2456(5) 0.3785(6) 0.082(2) Uani 1 1 d .
O16 O 0.4537(5) 0.1690(4) 0.3025(6) 0.068(2) Uani 1 1 d .
Ca1 Ca 0.1283(3) 0.3734(3) -0.0001(5) 0.080 Uani 0.478(6) 1 d P
Ca2 Ca 0.302(2) 0.532(2) -0.014(3) 0.079 Uiso 0.071(6) 1 d P
Ca3 Ca 0.4575(14) 0.6998(15) 0.0005(18) 0.049 Uiso 0.086(5) 1 d P
Ca5 Ca 0.3634(19) 0.291(2) 0.225(2) 0.150 Uiso 0.156(8) 1 d P
Mg Mg 0.3486(16) 0.2525(16) 0.249(2) 0.020 Uiso 0.084(7) 1 d P
Ca6 Ca 0.0253(19) 0.4724(19) 0.000(3) 0.141 Uiso 0.130(8) 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'
