#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001496.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001496
loop_
_publ_author_name
'Blackburn, A. C.'
'Gerkin, R. E.'
_publ_section_title
;
 Structure of hexaaquacobalt(II) perbromate
;
_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
;
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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
y,y-x,-z
-y,-y+x,+z
x-y,x,-z
-x+y,-x,+z
-y,-x,z
+y,+x,-z
y-x,y,z
-y+x,-y,-z
x,x-y,z
-x,-x+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co .0 .0 .0
Br 0.333333333333333 0.666666666666667 .67783(15)
O(1) 0.333333333333333 0.666666666666667 .3953(10)
O(2) .4442(2) .8883 .7737(6)
O(3) .1251(3) -.1251 .2104(7)
H .069(7) -.247(5) .210(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(3) Co O(3) . . 4 90.6(2) yes
O(3) Co O(3) . . 2 180 yes
O(3) Co O(3) . . 3 89.4(2) yes
O(1) Br O(2) . . . 109.70(10) yes
O(2) Br O(2) . . 6_565 109.20(10) yes
H O(3) H . . 7 115(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co O(3) 2.084(4) yes
Br O(1) 1.600(6) yes
Br O(2) 1.609(3) yes
O(3) H .83(4) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307562
