The double-layered hydroxide 3CaO·Al~2~O~3~·0.5CaBr~2~·0.5CaCl~2~·10H~2~O
Rapin, Jean-Philippe; François, Michel; Acta Crystallographica Section C 57 (2001) 137–138; doi:10.1107/S0108270100014025

data_2011767
_publ_section_title
;
 The double-layered hydroxide
 3CaO&#x00B7;Al~2~O~3~&#x00B7;0.5CaBr~2~&#x00B7;0.5CaCl~2~&#x00B7;10H~2~O
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              137
_journal_page_last               138
_journal_paper_doi               10.1107/S0108270100014025
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     'Ca2 Al (OH)6 Br0.478 Cl0.522 , 2H2 O'
_chemical_formula_sum            'Al Br0.478 Ca2 Cl0.522 H10 O8'
_chemical_formula_weight         302.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   5.7537(4)
_cell_length_b                   5.7537(4)
_cell_length_c                   48.108(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      25
_cell_volume                     1379.25(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'ATOMS (Dowty, 1995)'
_computing_publication_material  'WINWORD (Version 5.0)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .332
_diffrn_measured_fraction_theta_max .332
_diffrn_measurement_device_type  'Nonius B.V. Diffractometer'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0347
_diffrn_reflns_av_sigmaI/netI    .0543
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8579
_diffrn_reflns_theta_full        31.38
_diffrn_reflns_theta_max         31.38
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 600
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .48
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'fitted by spherical harmonic functions (SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .04
_refine_diff_density_max         .554
_refine_diff_density_min         -.757
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         516
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          .0585
_refine_ls_R_factor_gt           .0381
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0151P)^2^+6.1190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .0901
_reflns_number_gt                390
_reflns_number_total             516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1379.21(18)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Al1 Br0.478 Ca2 Cl0.522 H10 O8'
_cod_database_code               2011767
_cod_database_fobs_code          2011767