Structure of tetraaquacalcium perbromate
Blackburn, A. C.; Gerkin, R. E.; Acta Crystallographica Section C 49 (1993) 1439–1442; doi:10.1107/S0108270193001714

data_2001427
_publ_section_title
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 Structure of tetraaquacalcium perbromate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1439
_journal_page_last               1442
_journal_paper_doi               10.1107/S0108270193001714
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'Ca1 H8 O4,Br2 O8'
_chemical_formula_sum            'Br2 Ca H8 O12'
_chemical_formula_weight         399.945
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
' Ca, O, Br: Cromer & Waber (1974); H: Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                80.643(9)
_cell_angle_beta                 89.160(12)
_cell_angle_gamma                89.750(10)
_cell_formula_units_Z            2
_cell_length_a                   5.6218(9)
_cell_length_b                   8.0058(7)
_cell_length_c                   11.9924(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.2
_cell_volume                     532.50(12)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2697
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        +-2.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    8.06
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   'empirical, 6 \y-scans'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_description       Rod
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         '0.49; 0.8\%A from Br(1)'
_refine_diff_density_min         '-0.50; 0.8 \%A from Br(2)'
_refine_ls_extinction_coef       1.43E-6
_refine_ls_extinction_method     'Zachariasen (1963, 1968)'
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1979
_refine_ls_R_factor_obs          0.021
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=\s~F~^-2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          1979
_reflns_number_total             2447
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1042.cif
_cod_data_source_block           cr1042_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'Br2 Ca1 H8 O12'
_cod_database_code               2001427