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#$Date: 2022-09-14 19:54:36 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/31/2003123.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_2003123
loop_
_publ_author_name
'Kuntzinger, Sandrine'
'Ghermani, Nour Eddine'
'Dusausoy, Yves'
'Lecomte, Claude'
_publ_section_title
;
Distribution and Topology of the Electron Density in an Aluminosilicate
Compound From High Resolution X-Ray Diffraction Data :   The Case of
Scolecite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              819
_journal_page_last               833
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Ca Si3 Al2 O10, 3(H2 O)'
_chemical_formula_moiety         'Ca Si3 Al2 O13 H6'
_chemical_formula_sum            'Al2 Ca H6 O13 Si3'
_chemical_formula_weight         392.34
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'F 1 d 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.611(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.489(2)
_cell_length_b                   18.959(2)
_cell_length_c                   6.5190(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      10.0
_cell_volume                     2284.8(5)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5609
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29794
_diffrn_reflns_theta_full        30.9
_diffrn_reflns_theta_max         45.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .542
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.864
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1584.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.1
_refine_diff_density_min         -0.2
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .41.10^4^
_refine_ls_extinction_method     'Becker & Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   .85
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6610
_refine_ls_R_factor_gt           .0265
_refine_ls_shift/su_max          0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[σ²(F²)+(0.01F²)²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0237
_reflns_number_gt                6610
_reflns_number_total             9740
_reflns_threshold_expression     I>3σ(I)
_cod_original_formula_sum        'Ca Si3 Al2 O13 H6'
_cod_database_code               2003123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y+1/2, z'
'x+1/2,  y, z+1/2'
'x, y+1/2, z+1/2'
'x+1/4, -y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Si~1~ 0.00000000 0.004400(10) 0.00000000 0.00610 Uani Si
Si~2~ 0.14988(2) 0.206840(10) 0.62016(6) 0.00583 Uani Si
Si~3~ -0.16554(2) -0.207570(10) 0.62541(6) 0.00583 Uani Si
Al~1~ 0.03301(2) 0.09166(2) 0.61111(6) 0.00590 Uani Al
Al~2~ -0.04989(2) -0.08706(2) 0.61566(6) 0.00625 Uani Al
O~1~ 0.01582(5) 0.07447(4) 0.86835(12) 0.01097 Uani O
O~2~ -0.01686(5) -0.06206(4) 0.85576(13) 0.01206 Uani O
O~3~ 0.07063(4) 0.17453(4) 0.57520(12) 0.00840 Uani O
O~4~ -0.08723(4) -0.17095(4) 0.64018(13) 0.00879 Uani O
O~5~ 0.09212(4) 0.02618(4) 0.52445(13) 0.01053 Uani O
O~6~ -0.10760(5) -0.02037(4) 0.53075(13) 0.01215 Uani O
O~7~ 0.20442(4) 0.14616(4) 0.70868(13) 0.01100 Uani O
O~8~ -0.23048(4) -0.15649(4) 0.68706(13) 0.01147 Uani O
O~9~ 0.18249(5) 0.23368(5) 0.40244(13) 0.01229 Uani O
O~10~ -0.17813(4) -0.23524(4) 0.38923(12) 0.01073 Uani O
Ca 0.22398(2) 0.018200(10) 0.61487(5) 0.01066 Uani Ca
Ow~1~ 0.03037(9) 0.20119(6) 0.0629(2) 0.03308 Uani O
Ow~2~ -0.05422(7) -0.20473(7) 0.1629(2) 0.02871 Uani O
Ow~3~ 0.06283(6) 0.32038(5) 0.3578(2) 0.02465 Uani O
H~11~ 0.02405000 0.16035000 -0.01973000 0.04023 Uiso H
H~12~ 0.05935000 0.23207000 -0.01574000 0.04873 Uiso H
H~21~ -0.09160000 -0.21960000 0.25195000 0.03301 Uiso H
H~22~ -0.02417000 -0.17535000 0.24588000 0.05306 Uiso H
H~31~ 0.10722000 0.32241000 0.28559000 0.03640 Uiso H
H~32~ 0.04359000 0.36680000 0.35317000 0.03909 Uiso H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si .0420 .0430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al .0320 .0310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0030 .0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca .1370 .1930 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
