#------------------------------------------------------------------------------
#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/53/2005368.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_2005368
loop_
_publ_author_name
'Chen, H.'
'Han, D.'
'Yan, H.'
'Tang, W.'
'Yang, Y.'
'Yang, W.'
_publ_section_title
;
 Aqua[bis(salicylidene)ethylenediaminato](isobutyl)cobalt(III)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2204
_journal_page_last               2206
_journal_paper_doi               10.1107/S0108270196009134
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C20 H25 Co N2 O3'
_chemical_formula_weight         400.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.7(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.378(2)
_cell_length_b                   7.124(1)
_cell_length_c                   11.585(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     920(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1855
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       Oblong
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.24
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     315
_refine_ls_number_reflns         1461
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          1461
_reflns_number_total             1673
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1052.cif
_cod_data_source_block           hu1052a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        919(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20 H25 Co1 N2 O3'
_cod_database_code               2005368
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_attached_hydrogens
Co .63986(9) .128 .16942(9) 2.39(2) 0
O1 .6880(5) .318(1) .0744(5) 3.2(1) 0
O2 .5112(5) .291(1) .1876(5) 2.9(1) 0
O3 .5225(6) .021(1) .0059(6) 3.3(1) 2
N1 .7539(7) -.043(1) .1408(6) 2.8(2) 0
N2 .5871(7) -.066(1) .2533(7) 2.8(2) 0
C1 .8163(9) -.036(2) .0586(8) 3.2(2) 0
C2 .5077(8) -.058(2) .3216(8) 3.3(2) 0
C3 .633(1) -.251(2) .231(1) 4.1(2) 0
C4 .762(1) -.218(2) .211(1) 4.1(2) 0
C5 .7373(8) .240(2) .3156(8) 3.6(2) 0
C6 .868(1) .209(2) .364(1) 4.0(2) 0
C11 .7580(8) .295(2) -.0020(8) 3.0(2) 0
C12 .8220(7) .130(3) -.0133(7) 3.7(2) 0
C13 .8931(7) .125(3) -.1009(7) 4.6(2) 0
C14 .8987(9) .270(2) -.1738(8) 5.0(3) 0
C15 .838(1) .425(2) -.1646(9) 4.6(3) 0
C16 .7669(9) .449(2) -.079(1) 4.6(3) 0
C21 .4470(7) .272(1) .2714(7) 2.6(2) 0
C22 .4455(7) .109(1) .3388(7) 2.8(2) 0
C23 .3712(8) .115(3) .4233(8) 4.6(2) 0
C24 .3029(9) .261(2) .4395(9) 5.4(3) 0
C25 .303(1) .418(2) .370(1) 5.0(3) 0
C26 .3728(9) .429(2) .2869(9) 3.9(2) 0
C61 .907(1) .281(3) .482(1) 6.0(3) 0
C62 .946(1) .301(3) .286(1) 6.4(4) 0
H6 .881 .076 .365 ? 0
H13 .939 .011 -.108 ? 0
H14 .947 .259 -.232 ? 0
H15 .805 .500 -.223 ? 0
H16 .725 .566 -.071 ? 0
H23 .369 .009 .472 ? 0
H24 .259 .258 .500 ? 0
H25 .251 .518 .381 ? 0
H26 .332 .500 .221 ? 0
H61 .990 .260 .512 ? 0
H62 .892 .414 .483 ? 0
H63 .862 .223 .535 ? 0
H101 .861 -.168 .057 ? 0
H201 .445 -.125 .361 ? 0
H301 .6353 -.3309 .2968 ? 0
H302 .555 -.334 .166 ? 0
H401 .805 -.334 .166 ? 0
H402 .8170 -.2027 .2837 ? 0
H501 .7291 .3718 .3044 ? 0
H502 .666 .207 .359 ? 0
H601 1.029 .287 .316 ? 0
H602 .926 .259 .207 ? 0
H603 .931 .439 .283 ? 0
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
O1 Co N1 94.0(3) yes
O1 Co N2 176.0(3) yes
O1 Co C5 91.9(4) yes
O2 Co N2 93.2(3) yes
O2 Co C5 88.3(4) yes
O3 Co C5 175.9(4) yes
N1 Co C5 97.3(4) yes
N2 Co C5 92.1(4) yes
Co O2 C21 124.5(6) yes
Co N1 C4 115.1(7) yes
Co N2 C3 114.3(7) yes
N1 C1 C12 123.0(10) yes
N2 C3 C4 105.9(9) yes
Co C5 C6 126.9(8) yes
C5 C6 C62 111.0(9) yes
O1 Co O2 87.3(3) yes
O1 Co O3 86.8(3) yes
O2 Co N1 174.2(3) yes
O2 Co O3 87.8(3) yes
O3 Co N1 86.6(3) yes
O3 Co N2 89.3(3) yes
N1 Co N2 85.2(4) yes
Co O1 C11 126.2(7) yes
Co N1 C1 127.5(7) yes
Co N2 C2 128.0(7) yes
C2 N2 C3 117.5(9) yes
N2 C2 C22 123.0(10) yes
N1 C4 C3 104.9(8) yes
C5 C6 C61 113.0(10) yes
C61 C6 C62 108.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co N1 1.861(8) yes
Co O1 1.892(7) yes
Co C5 1.991(9) yes
O1 C11 1.316(12) yes
N1 C1 1.301(13) yes
N1 C4 1.476(14) yes
C1 C12 1.45(2) yes
C3 C4 1.55(2) yes
Co N2 1.859(8) yes
Co O2 1.911(6) yes
Co O3 2.218(6) yes
O2 C21 1.335(11) yes
N2 C2 1.319(13) yes
N2 C3 1.464(14) yes
C2 C22 1.419(15) yes
C5 C6 1.500(14) yes
C1 H101 1.076(11) no
C2 H201 1.039(11) no
C3 H301 .950(11) no
C3 H302 1.201(10) no
C4 H401 1.137(12) no
C4 H402 .950(10) no
C5 H501 .950(12) no
C5 H502 1.067(10) no
C6 C61 1.44(2) no
C6 C62 1.54(2) no
C6 H6 .963(12) no
C11 C12 1.41(2) no
C11 C16 1.43(2) no
C12 C13 1.421(12) no
C13 C14 1.34(2) no
C13 H13 .98(2) no
C14 C15 1.32(2) no
C14 H14 .951(11) no
C15 C16 1.41(2) no
C15 H15 .881(12) no
C16 H16 .976(14) no
C21 C22 1.401(14) no
C21 C26 1.44(2) no
C22 C23 1.420(13) no
C23 C24 1.33(2) no
C23 H23 .95(2) no
C24 C25 1.37(2) no
C24 H24 .944(11) no
C25 C26 1.37(2) no
C25 H25 .950(14) no
C26 H26 .955(11) no
C61 H61 .947(13) no
C61 H62 .96(2) no
C61 H63 .962(15) no
C62 H601 .948(11) no
C62 H602 .940(13) no
C62 H603 1.00(2) no
