Refinement of framework disorder in dehydrated CaA zeolite from single-crystal synchrotron data
Porcher, Florence; Souhassou, Mohamed; Graafsma, Heinz; Puig-Molina, Anna; Dusausoy, Yves; Lecomte, Claude; Acta Crystallographica Section B 56 (2000) 766–772; doi:10.1107/S0108768100006893

data_2102127
_publ_section_title
;
 Refinement of framework disorder in dehydrated CaA zeolite from
 single-crystal synchrotron data
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              766
_journal_page_last               772
_journal_paper_doi               10.1107/S0108768100006893
_journal_volume                  56
_journal_year                    2000
_chemical_formula_analytical
;
 'Na0.05(5) Cl0.3(3) Ca49.8(1) Al88.5(1) Si100.29(6) O384.0(6)'
;
_chemical_formula_structural     '(Ca (AlO4)2 (SiO4)2)48'
_chemical_formula_sum            'Al96 Ca48 O384 Si96'
_chemical_formula_weight         13380.3
_chemical_name_common            'Dehydrated Ca-A zeolite'
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_audit_creation_method           'a la main'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   24.47
_cell_length_b                   24.47
_cell_length_c                   24.47
_cell_measurement_temperature    293
_cell_volume                     14652
_computing_cell_refinement       'Siemens Smart'
_computing_data_collection       'Siemens Smart'
_computing_data_reduction        'Siemens Smart + SORTAV'
_computing_structure_refinement  Molly
_computing_structure_solution    'Nrcvax (Gabe et al., 1989)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens Smart CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_source         E.S.R.F.
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .248
_diffrn_reflns_av_R_equivalents  .0593
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            16629
_diffrn_reflns_theta_max         20.32
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       'Transparent cubic crystals'
_exptl_crystal_size_max          .11
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .09
_refine_diff_density_max         6.4
_refine_diff_density_min         1.5
_refine_ls_goodness_of_fit_all   2.96
_refine_ls_goodness_of_fit_obs   2.96
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1147
_refine_ls_R_factor_all          .0765
_refine_ls_R_factor_obs          .0765
_refine_ls_shift/esd_max         .3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0744
_refine_ls_wR_factor_obs         .0744
_reflns_number_observed          1269
_reflns_number_total             1269
_reflns_threshold_expression     I>0
_cod_data_source_file            br0095.cif
_cod_data_source_block           hyp-a
_cod_depositor_comments
;
 Changing the symmetry operation id associated with operation '1/2+X,1/2+Y,Z'
 from '144' to '145' in order to make all of the id values unique.

 Antanas Vaitkus,
 2018-08-07

 Updating space group information.

 Antanas Vaitkus,
 2018-06-11

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     '-F 4n 2 3'
_cod_database_code               2102127