Structure of hexaaquacobalt(II) perbromate
Blackburn, A. C.; Gerkin, R. E.; Acta Crystallographica Section C 49 (1993) 1271–1275; doi:10.1107/S0108270192013465

data_2001496
_publ_section_title
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 Structure of hexaaquacobalt(II) perbromate
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1271
_journal_page_last               1275
_journal_paper_doi               10.1107/S0108270192013465
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'Co1 H12 O6,2(Br1 O4)'
_chemical_formula_sum            'Br2 Co H12 O14'
_chemical_formula_weight         454.83
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_type_scat_source
;
Cromer & Waber (1974) (Co, Br, O),  Stewart, Davidson & Simpson
(1965) (H)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.8906(3)
_cell_length_b                   7.8906(3)
_cell_length_c                   5.6628(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     305.34(3)
_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  0.032
_diffrn_reflns_limit_h_max       ' 10 (Parts I,II)'
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       ' 10 (Part I)'
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       ' 9 (Parts I,II)'
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2798
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        +-1.9
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    7.95
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type
' North, Phillips & Mathews (1968), six \y scans averaged'
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_diffrn    2.473
_exptl_crystal_description       'Section of clear plate'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         '0.91 (0.38 \%A from Br)'
_refine_diff_density_min         '-0.77 (0.06 \%A from Co)'
_refine_ls_extinction_coef       44E-7(8)
_refine_ls_extinction_method     'Zachariasen (1963,1968)'
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     26
_refine_ls_number_reflns         264
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = (2FLp)^2^/[\s~cs~^2^(I)+(0.03I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          264
_reflns_number_total             290
_reflns_observed_criterion       I>0.01\s~I~
_cod_data_source_file            cr1038.cif
_cod_data_source_block           cr1038_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w =
(2FLp)^2^/[\s~cs~^2^(I)+(0.03I)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = (2FLp)^2^/[\s~cs~^2^(I)+(0.03I)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Br2 Co1 H12 O14'
_cod_database_code               2001496