#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001150.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_2001150
loop_
_publ_author_name
'Kariuki, B. M.'
'Jones, W.'
_publ_section_title
;
 Structure of hexaaquacobalt hydrogen phthalate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2100
_journal_page_last               2102
_journal_paper_doi               10.1107/S0108270193005918
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H22 Co O14'
_chemical_formula_weight         497.28
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976) and IntTabIV'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.05(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.760(6)
_cell_length_b                   5.319(4)
_cell_length_c                   14.933(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     1013.3(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2072
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.19
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1173
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.285
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ?
_reflns_number_observed          1173
_reflns_number_total             1779
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            hu1032.cif
_cod_data_source_block           hu1032_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1013.3
_cod_database_code               2001150
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co(1) .5000 .0 .0 .0250(10)
O(1) .5258(4) .1789(11) -.1215(4) .032(3)
O(2) .6446(4) -.1938(14) -.0050(4) .048(4)
O(3) .5764(4) .2952(11) .0647(4) .036(3)
O(12) .9241(4) .2967(11) .2328(4) .042(3)
O(11) 1.0492(4) .1893(13) .3323(4) .042(3)
O(21) .7923(3) -.0569(10) .1313(3) .035(3)
O(22) .6725(4) .1359(12) .2117(3) .043(3)
C(2) .7968(5) -.1117(14) .2899(4) .027(4)
C(6) .9278(5) -.1751(16) .4063(5) .035(4)
C(21) .7529(4) .0007(18) .2049(4) .029(3)
C(11) .9550(5) .1634(15) .2924(5) .030(4)
C(1) .8937(5) -.0475(13) .3303(4) .025(4)
C(3) .7381(5) -.2981(17) .3279(5) .039(4)
C(5) .8689(6) -.3652(17) .4432(5) .042(4)
C(4) .7728(6) -.4230(17) .4038(5) .046(5)
H(6) 1.0019(5) -.1239(16) .4373(5) ?
H(3) .6634(5) -.3471(17) .2974(5) ?
H(5) .8971(6) -.4665(17) .5016(5) ?
H(4) .7243(6) -.5671(17) .4327(5) ?
H(w11) .527(6) .069(16) -.166(5) ?
H(w12) .558(7) .284(18) -.120(6) ?
H(w21) .669(6) -.333(16) -.059(5) ?
H(w22) .675(6) -.186(18) .032(6) ?
H(w31) .563(7) .47(2) .070(6) ?
H(w32) .600(7) .232(19) .106(6) ?
H(11) 1.082(6) .305(16) .305(5) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(2) Co(1) O(1) 92.2(6) yes
O(3) Co(1) O(2) 89.1(6) yes
C(3) C(2) C(21) 116.1(7) yes
C(5) C(6) C(1) 121.4(8) yes
C(2) C(21) O(21) 119.6(7) yes
O(11) C(11) O(12) 123.4(8) yes
C(1) C(11) O(11) 112.5(7) yes
C(11) C(1) C(2) 119.0(7) yes
C(4) C(3) C(2) 121.2(8) yes
C(1) C(2) C(21) 125.2(7) yes
O(3) Co(1) O(1) 88.9(6) yes
C(5) C(4) C(3) 120.7(9) yes
C(3) C(2) C(1) 118.7(7) yes
O(22) C(21) O(21) 123.4(7) yes
C(2) C(21) O(22) 116.8(6) yes
C(1) C(11) O(12) 124.1(7) yes
C(6) C(1) C(2) 119.5(7) yes
C(11) C(1) C(6) 121.5(7) yes
C(4) C(5) C(6) 118.5(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) Co(1) 2.080(10) yes
O(3) Co(1) 2.077(10) yes
C(11) O(12) 1.199(10) yes
C(21) O(21) 1.254(9) yes
C(21) C(2) 1.503(11) yes
C(3) C(2) 1.371(12) yes
C(5) C(6) 1.380(13) yes
C(4) C(3) 1.381(13) yes
H(w11) O(1) .89(8) yes
H(w12) O(1) .70(9) yes
H(w22) O(2) .68(9) yes
H(w32) O(3) .76(10) yes
H(11) O(11) .85(8) yes
H(5) C(5) 1.080 yes
O(2) Co(1) 2.116(10) yes
C(4) C(5) 1.385(13) yes
C(11) O(11) 1.340(10) yes
C(21) O(22) 1.259(10) yes
C(1) C(2) 1.408(11) yes
C(1) C(6) 1.386(11) yes
C(1) C(11) 1.485(12) yes
H(4) C(4) 1.080 yes
H(w21) O(2) 1.14(9) yes
H(w31) O(3) .95(10) yes
H(6) C(6) 1.080 yes
H(3) C(3) 1.080 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307556
