Distribution and Topology of the Electron Density in an Aluminosilicate Compound From High Resolution X-Ray Diffraction Data : The Case of Scolecite
Kuntzinger, Sandrine; Ghermani, Nour Eddine; Dusausoy, Yves; Lecomte, Claude; Acta Crystallographica, Section B 54 (1998) 819–833; doi:

data_2003123
_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       \w/2\q
_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/[\s^2^(F^2^)+(0.01F^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0237
_reflns_number_gt                6610
_reflns_number_total             9740
_reflns_threshold_expression     I>3\s(I)
_cod_original_formula_sum        'Ca Si3 Al2 O13 H6'
_cod_database_code               2003123