#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/22/2222279.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_2222279
loop_
_publ_author_name
'Bao, Yan'
'Li, Hong-Feng'
'Yan, Peng-Fei'
'Li, Guang-Ming'
'Hou, Guang-Feng'
_publ_section_title
;{2,2'-[6,6'-Dimethoxycyclohexane-1,2-diylbis(nitrilomethylidyne)]diphenolato-κ⁴O¹,N,N',O^1'^}cobalt(II)
 monohydrate
;
_journal_coeditor_code           CS2106
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m770
_journal_paper_doi               10.1107/S1600536809021540
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C22 H24 N2 O4)], H2 O'
_chemical_formula_moiety         'C22 H24 Co N2 O4, H2 O'
_chemical_formula_sum            'C22 H26 Co N2 O5'
_chemical_formula_weight         457.38
_chemical_name_systematic
;
{2,2'-[6,6'-Dimethoxycyclohexane-1,2-diylbis(nitrilomethylidyne)]diphenolato-
κ⁴O¹,N,N',O^1'^}cobalt(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.158(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.241(3)
_cell_length_b                   10.605(3)
_cell_length_c                   17.864(7)
_cell_measurement_reflns_used    15295
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.07
_cell_volume                     2034.8(11)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19221
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.8512
_exptl_absorpt_correction_T_min  0.8257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0317P)²+0.4P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                3840
_reflns_number_total             4647
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cs2106.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2034.9(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222279
_cod_database_fobs_code          2222279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.55207(14) 0.17711(15) 0.02619(9) 0.0336(3) Uani d . 1 . .
C C2 0.47583(15) 0.27964(16) -0.01173(10) 0.0397(4) Uani d . 1 . .
C C3 0.46233(17) 0.30829(18) -0.08877(11) 0.0450(4) Uani d . 1 . .
C C4 0.52295(17) 0.23721(19) -0.13239(11) 0.0476(4) Uani d . 1 . .
C C5 0.59830(16) 0.13964(19) -0.09779(10) 0.0427(4) Uani d . 1 . .
C C6 0.61536(14) 0.10945(15) -0.01824(9) 0.0336(3) Uani d . 1 . .
C C7 0.69932(14) 0.00941(16) 0.01550(10) 0.0346(3) Uani d . 1 . .
C C8 0.81705(14) -0.13254(16) 0.11525(10) 0.0349(3) Uani d . 1 . .
C C9 0.91820(16) -0.1510(2) 0.07467(11) 0.0448(4) Uani d . 1 . .
C C10 1.01669(18) -0.0482(2) 0.09542(13) 0.0548(5) Uani d . 1 . .
C C11 1.07198(18) -0.0338(3) 0.18328(13) 0.0588(6) Uani d . 1 . .
C C12 0.97012(17) -0.0087(2) 0.22218(12) 0.0462(4) Uani d . 1 . .
C C13 0.87250(15) -0.11292(17) 0.20283(10) 0.0364(4) Uani d . 1 . .
C C14 0.75527(16) -0.12574(16) 0.29443(10) 0.0385(4) Uani d . 1 . .
C C15 0.65495(15) -0.09883(17) 0.32630(10) 0.0386(4) Uani d . 1 . .
C C16 0.6452(2) -0.1711(2) 0.39057(12) 0.0509(5) Uani d . 1 . .
C C17 0.5519(2) -0.1499(2) 0.42283(13) 0.0629(6) Uani d . 1 . .
C C18 0.4652(2) -0.0550(2) 0.39271(13) 0.0602(6) Uani d . 1 . .
C C19 0.47299(17) 0.01755(19) 0.33093(11) 0.0447(4) Uani d . 1 . .
C C20 0.56884(15) -0.00204(16) 0.29425(10) 0.0365(4) Uani d . 1 . .
C C21 0.2944(2) 0.1401(3) 0.33174(16) 0.0633(6) Uani d . 1 . .
C C22 0.3317(2) 0.4392(2) 0.00145(17) 0.0610(6) Uani d . 1 . .
N N1 0.73023(11) -0.02450(13) 0.08792(8) 0.0322(3) Uani d . 1 . .
N N2 0.76520(12) -0.07817(13) 0.23028(8) 0.0351(3) Uani d . 1 . .
Co Co1 0.656300(17) 0.030194(19) 0.162807(12) 0.02751(7) Uani d . 1 . .
O O1 0.55821(10) 0.15217(11) 0.09913(7) 0.0371(3) Uani d . 1 . .
O O2 0.42054(14) 0.34365(13) 0.03579(9) 0.0586(4) Uani d . 1 . .
O O3 0.57104(11) 0.06922(11) 0.23491(7) 0.0400(3) Uani d . 1 . .
O O4 0.39176(12) 0.11321(15) 0.29806(8) 0.0559(4) Uani d . 1 . .
O O5 0.30979(18) 0.1993(3) 0.13719(12) 0.0994(7) Uani d . 1 . .
H H25 0.370(4) 0.239(4) 0.122(2) 0.149 Uiso d . 1 . .
H H26 0.354(4) 0.176(4) 0.185(2) 0.149 Uiso d . 1 . .
H H5 0.7650(15) -0.2112(17) 0.1078(10) 0.034(4) Uiso d . 1 . .
H H4 0.7370(17) -0.0353(16) -0.0216(11) 0.042(5) Uiso d . 1 . .
H H15 0.8198(16) -0.1865(17) 0.3229(10) 0.038(5) Uiso d . 1 . .
H H14 0.9086(16) -0.1919(17) 0.2269(11) 0.039(5) Uiso d . 1 . .
H H6 0.8798(17) -0.1612(17) 0.0162(12) 0.047(5) Uiso d . 1 . .
H H1 0.4088(17) 0.3782(18) -0.1147(11) 0.047(5) Uiso d . 1 . .
H H13 0.9278(18) 0.077(2) 0.2029(12) 0.053(6) Uiso d . 1 . .
H H12 1.0042(19) -0.0036(18) 0.2804(13) 0.051(6) Uiso d . 1 . .
H H2 0.5101(18) 0.2573(19) -0.1860(13) 0.057(6) Uiso d . 1 . .
H H23 0.261(2) 0.402(2) -0.0407(14) 0.062(6) Uiso d . 1 . .
H H16 0.704(2) -0.237(2) 0.4099(13) 0.060(6) Uiso d . 1 . .
H H3 0.6401(19) 0.087(2) -0.1280(12) 0.058(6) Uiso d . 1 . .
H H7 0.9564(18) -0.235(2) 0.0946(12) 0.054(6) Uiso d . 1 . .
H H9 0.978(2) 0.038(2) 0.0714(14) 0.065(7) Uiso d . 1 . .
H H19 0.329(2) 0.168(2) 0.3868(16) 0.077(7) Uiso d . 1 . .
H H18 0.396(2) -0.039(2) 0.4151(15) 0.079(8) Uiso d . 1 . .
H H11 1.132(2) 0.044(2) 0.1943(14) 0.071(7) Uiso d . 1 . .
H H17 0.541(2) -0.207(2) 0.4636(15) 0.078(7) Uiso d . 1 . .
H H20 0.247(2) 0.060(2) 0.3337(14) 0.068(7) Uiso d . 1 . .
H H22 0.301(2) 0.471(2) 0.0463(17) 0.087(9) Uiso d . 1 . .
H H8 1.082(2) -0.065(2) 0.0701(13) 0.063(6) Uiso d . 1 . .
H H10 1.116(2) -0.111(2) 0.2077(14) 0.064(7) Uiso d . 1 . .
H H24 0.368(2) 0.504(3) -0.0252(16) 0.087(9) Uiso d . 1 . .
H H21 0.245(2) 0.210(2) 0.2927(16) 0.083(8) Uiso d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C6 . . 124.74(15) ?
O1 C1 C2 . . 118.30(15) ?
C6 C1 C2 . . 116.96(15) ?
O2 C2 C3 . . 125.08(16) ?
O2 C2 C1 . . 113.72(15) ?
C3 C2 C1 . . 121.20(16) ?
C2 C3 C4 . . 120.77(17) ?
C2 C3 H1 . . 120.7(11) ?
C4 C3 H1 . . 118.5(11) ?
C5 C4 C3 . . 119.74(18) ?
C5 C4 H2 . . 121.1(12) ?
C3 C4 H2 . . 119.2(12) ?
C4 C5 C6 . . 120.62(17) ?
C4 C5 H3 . . 121.0(12) ?
C6 C5 H3 . . 118.3(12) ?
C1 C6 C5 . . 120.65(16) ?
C1 C6 C7 . . 121.38(15) ?
C5 C6 C7 . . 117.96(15) ?
N1 C7 C6 . . 125.43(15) ?
N1 C7 H4 . . 119.3(11) ?
C6 C7 H4 . . 115.2(11) ?
N1 C8 C13 . . 105.21(13) ?
N1 C8 C9 . . 116.68(14) ?
C13 C8 C9 . . 111.66(14) ?
N1 C8 H5 . . 107.2(9) ?
C13 C8 H5 . . 107.2(10) ?
C9 C8 H5 . . 108.5(9) ?
C10 C9 C8 . . 112.49(16) ?
C10 C9 H6 . . 112.8(11) ?
C8 C9 H6 . . 110.6(10) ?
C10 C9 H7 . . 110.1(11) ?
C8 C9 H7 . . 104.1(11) ?
H6 C9 H7 . . 106.1(16) ?
C11 C10 C9 . . 111.82(18) ?
C11 C10 H9 . . 109.3(13) ?
C9 C10 H9 . . 110.1(12) ?
C11 C10 H8 . . 111.3(13) ?
C9 C10 H8 . . 110.0(13) ?
H9 C10 H8 . . 104.2(17) ?
C10 C11 C12 . . 110.80(17) ?
C10 C11 H11 . . 108.6(13) ?
C12 C11 H11 . . 108.0(13) ?
C10 C11 H10 . . 111.9(14) ?
C12 C11 H10 . . 106.9(13) ?
H11 C11 H10 . . 110.6(18) ?
C13 C12 C11 . . 110.88(17) ?
C13 C12 H13 . . 109.3(11) ?
C11 C12 H13 . . 109.5(11) ?
C13 C12 H12 . . 107.7(11) ?
C11 C12 H12 . . 112.0(12) ?
H13 C12 H12 . . 107.3(16) ?
N2 C13 C8 . . 104.42(13) ?
N2 C13 C12 . . 110.35(14) ?
C8 C13 C12 . . 112.49(15) ?
N2 C13 H14 . . 110.1(10) ?
C8 C13 H14 . . 109.1(11) ?
C12 C13 H14 . . 110.2(10) ?
N2 C14 C15 . . 124.09(16) ?
N2 C14 H15 . . 118.0(10) ?
C15 C14 H15 . . 117.9(10) ?
C20 C15 C16 . . 121.09(16) ?
C20 C15 C14 . . 120.62(15) ?
C16 C15 C14 . . 118.29(17) ?
C17 C16 C15 . . 120.7(2) ?
C17 C16 H16 . . 120.3(13) ?
C15 C16 H16 . . 118.9(13) ?
C16 C17 C18 . . 119.7(2) ?
C16 C17 H17 . . 119.7(14) ?
C18 C17 H17 . . 120.3(14) ?
C19 C18 C17 . . 120.92(18) ?
C19 C18 H18 . . 118.5(15) ?
C17 C18 H18 . . 120.6(14) ?
C18 C19 O4 . . 124.51(17) ?
C18 C19 C20 . . 121.53(19) ?
O4 C19 C20 . . 113.96(16) ?
O3 C20 C15 . . 125.06(14) ?
O3 C20 C19 . . 118.93(16) ?
C15 C20 C19 . . 116.01(15) ?
O4 C21 H19 . . 110.8(14) ?
O4 C21 H20 . . 108.8(13) ?
H19 C21 H20 . . 105.9(19) ?
O4 C21 H21 . . 100.6(14) ?
H19 C21 H21 . . 115(2) ?
H20 C21 H21 . . 115.9(19) ?
O2 C22 H23 . . 109.8(13) ?
O2 C22 H22 . . 104.5(15) ?
H23 C22 H22 . . 110.4(19) ?
O2 C22 H24 . . 111.5(15) ?
H23 C22 H24 . . 105(2) ?
H22 C22 H24 . . 116(2) ?
C7 N1 C8 . . 120.01(13) ?
C7 N1 Co1 . . 126.08(11) ?
C8 N1 Co1 . . 113.06(10) ?
C14 N2 C13 . . 119.46(14) ?
C14 N2 Co1 . . 127.67(12) ?
C13 N2 Co1 . . 112.85(11) ?
N2 Co1 O1 . . 174.19(6) ?
N2 Co1 N1 . . 85.67(6) ?
O1 Co1 N1 . . 95.00(6) ?
N2 Co1 O3 . . 93.68(6) ?
O1 Co1 O3 . . 86.28(5) ?
N1 Co1 O3 . . 173.66(5) ?
C1 O1 Co1 . . 126.68(10) ?
C2 O2 C22 . . 118.21(17) ?
C20 O3 Co1 . . 124.61(11) ?
C19 O4 C21 . . 117.60(18) ?
H25 O5 H26 . . 99(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.3112(19) ?
C1 C6 . 1.409(2) ?
C1 C2 . 1.426(2) ?
C2 O2 . 1.371(2) ?
C2 C3 . 1.373(3) ?
C3 C4 . 1.398(3) ?
C3 H1 . 0.980(19) ?
C4 C5 . 1.364(3) ?
C4 H2 . 0.95(2) ?
C5 C6 . 1.413(2) ?
C5 H3 . 0.99(2) ?
C6 C7 . 1.430(2) ?
C7 N1 . 1.288(2) ?
C7 H4 . 1.005(19) ?
C8 N1 . 1.491(2) ?
C8 C13 . 1.518(2) ?
C8 C9 . 1.531(2) ?
C8 H5 . 1.005(17) ?
C9 C10 . 1.519(3) ?
C9 H6 . 1.01(2) ?
C9 H7 . 1.01(2) ?
C10 C11 . 1.516(3) ?
C10 H9 . 1.05(2) ?
C10 H8 . 0.98(2) ?
C11 C12 . 1.528(3) ?
C11 H11 . 1.04(2) ?
C11 H10 . 0.99(2) ?
C12 C13 . 1.524(3) ?
C12 H13 . 1.04(2) ?
C12 H12 . 1.00(2) ?
C13 N2 . 1.477(2) ?
C13 H14 . 0.974(18) ?
C14 N2 . 1.287(2) ?
C14 C15 . 1.434(2) ?
C14 H15 . 0.991(18) ?
C15 C20 . 1.411(2) ?
C15 C16 . 1.411(2) ?
C16 C17 . 1.356(3) ?
C16 H16 . 0.96(2) ?
C17 C18 . 1.394(3) ?
C17 H17 . 0.98(2) ?
C18 C19 . 1.369(3) ?
C18 H18 . 0.99(3) ?
C19 O4 . 1.375(2) ?
C19 C20 . 1.432(2) ?
C20 O3 . 1.308(2) ?
C21 O4 . 1.425(2) ?
C21 H19 . 0.99(3) ?
C21 H20 . 1.01(2) ?
C21 H21 . 1.06(3) ?
C22 O2 . 1.427(2) ?
C22 H23 . 1.00(2) ?
C22 H22 . 1.02(3) ?
C22 H24 . 0.99(3) ?
N1 Co1 . 1.8635(14) ?
N2 Co1 . 1.8443(14) ?
Co1 O1 . 1.8556(12) ?
Co1 O3 . 1.8647(12) ?
O5 H25 . 0.90(4) ?
O5 H26 . 0.89(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H25 O2 . 0.90(4) 2.11(4) 2.916(3) 149(3)
O5 H25 O1 . 0.90(4) 2.45(4) 3.103(2) 129(3)
O5 H26 O4 . 0.89(4) 2.05(4) 2.895(3) 159(4)
O5 H26 O3 . 0.89(4) 2.59(4) 3.248(2) 131(3)
