#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/59/2205942.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_2205942
loop_
_publ_author_name
'Jian-Rong Su'
'Jian-Ming Gu'
'Duan-Jun Xu'
_publ_section_title
;Diaquabis(4-hydroxybenzoato-κO)(1,10-phenanthroline-κ²N,N')cobalt(II)
 monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1033
_journal_page_last               m1035
_journal_paper_doi               10.1107/S1600536805013000
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C7 H5 O3)2 (C12 H8 N2) (H2 O)2], H2 O'
_chemical_formula_moiety         'C26 H22 Co N2 O8, H2 O'
_chemical_formula_sum            'C26 H24 Co N2 O9'
_chemical_formula_weight         567.40
_chemical_name_systematic
;
Diaquabis(4-hydroxybenzoato-\kO)(1,10-phenanthroline-κ²N,N')cobalt(II)
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.639(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8707(4)
_cell_length_b                   21.2746(6)
_cell_length_c                   11.2385(4)
_cell_measurement_reflns_used    10537
_cell_measurement_temperature    295(3)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.6
_cell_volume                     2514.3(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(3)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17650
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.74
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0423P)²+0.8385P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                3635
_reflns_number_total             4241
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6189.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205942
_cod_database_fobs_code          2205942
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_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_type_symbol
Co 0.28359(2) 0.545568(12) 0.34712(3) 0.03062(9) Uani d . 1 Co
O1 0.19162(13) 0.58951(6) 0.15336(14) 0.0382(3) Uani d . 1 O
H1 0.2006 0.5583 0.1082 0.050 Uiso d R 1 H
H2 0.2488 0.6212 0.1578 0.050 Uiso d R 1 H
O2 0.38029(12) 0.49694(6) 0.53401(13) 0.0350(3) Uani d . 1 O
H3 0.4080 0.4606 0.5265 0.050 Uiso d R 1 H
H4 0.4494 0.5159 0.5942 0.050 Uiso d R 1 H
O1W 0.93668(16) 0.88374(8) 0.54153(19) 0.0666(5) Uani d . 1 O
H1A 1.0165 0.8950 0.5745 0.050 Uiso d R 1 H
H1B 0.8887 0.9181 0.5219 0.050 Uiso d R 1 H
O21 0.37050(13) 0.47788(6) 0.27544(13) 0.0375(3) Uani d . 1 O
O22 0.23311(15) 0.48601(8) 0.05786(15) 0.0528(4) Uani d . 1 O
O23 0.63206(17) 0.30899(8) 0.00428(17) 0.0623(5) Uani d . 1 O
H23 0.6165 0.3157 -0.0831 0.050 Uiso d R 1 H
O31 0.44221(13) 0.60206(6) 0.41279(14) 0.0392(3) Uani d . 1 O
O32 0.38775(14) 0.66752(7) 0.23960(14) 0.0431(3) Uani d . 1 O
O33 0.90831(16) 0.78655(8) 0.67001(16) 0.0588(4) Uani d . 1 O
H33 0.9159 0.8205 0.6221 0.050 Uiso d R 1 H
N1 0.18910(15) 0.61116(8) 0.41636(17) 0.0360(4) Uani d . 1 N
N2 0.11230(15) 0.49736(8) 0.30380(16) 0.0352(4) Uani d . 1 N
C1 0.2257(2) 0.66823(10) 0.4669(2) 0.0445(5) Uani d . 1 C
H11 0.3033 0.6832 0.4769 0.053 Uiso calc R 1 H
C2 0.1538(2) 0.70693(11) 0.5059(2) 0.0530(6) Uani d . 1 C
H12 0.1831 0.7467 0.5410 0.064 Uiso calc R 1 H
C3 0.0400(2) 0.68556(11) 0.4916(2) 0.0534(6) Uani d . 1 C
H13 -0.0083 0.7104 0.5188 0.064 Uiso calc R 1 H
C4 -0.0041(2) 0.62629(11) 0.4362(2) 0.0429(5) Uani d . 1 C
C5 -0.1228(2) 0.60074(13) 0.4149(2) 0.0535(6) Uani d . 1 C
H5 -0.1747 0.6240 0.4400 0.064 Uiso calc R 1 H
C6 -0.1611(2) 0.54397(13) 0.3596(2) 0.0534(6) Uani d . 1 C
H6 -0.2388 0.5284 0.3480 0.064 Uiso calc R 1 H
C7 -0.0849(2) 0.50630(11) 0.3176(2) 0.0433(5) Uani d . 1 C
C8 -0.1217(2) 0.44792(12) 0.2556(2) 0.0550(6) Uani d . 1 C
H8 -0.2000 0.4310 0.2386 0.066 Uiso calc R 1 H
C9 -0.0423(2) 0.41540(11) 0.2196(2) 0.0534(6) Uani d . 1 C
H9 -0.0657 0.3762 0.1789 0.064 Uiso calc R 1 H
C10 0.0739(2) 0.44202(10) 0.2451(2) 0.0441(5) Uani d . 1 C
H10 0.1268 0.4199 0.2196 0.053 Uiso calc R 1 H
C11 0.03357(19) 0.52964(9) 0.33934(19) 0.0349(4) Uani d . 1 C
C12 0.07456(18) 0.59030(9) 0.39942(19) 0.0345(4) Uani d . 1 C
C21 0.33458(19) 0.46557(9) 0.1520(2) 0.0366(4) Uani d . 1 C
C22 0.41613(19) 0.42447(10) 0.1162(2) 0.0377(4) Uani d . 1 C
C23 0.3907(3) 0.42091(12) -0.0169(2) 0.0588(7) Uani d . 1 C
H22 0.3239 0.4442 -0.0811 0.071 Uiso calc R 1 H
C24 0.4624(3) 0.38357(13) -0.0565(2) 0.0628(7) Uani d . 1 C
H24 0.4450 0.3826 -0.1462 0.075 Uiso calc R 1 H
C25 0.5598(2) 0.34772(10) 0.0372(2) 0.0442(5) Uani d . 1 C
C26 0.5857(2) 0.35026(10) 0.1705(2) 0.0415(5) Uani d . 1 C
H26 0.6511 0.3260 0.2342 0.050 Uiso calc R 1 H
C27 0.51491(19) 0.38867(9) 0.2096(2) 0.0387(5) Uani d . 1 C
H27 0.5339 0.3905 0.2996 0.046 Uiso calc R 1 H
C31 0.46325(19) 0.64952(9) 0.3565(2) 0.0333(4) Uani d . 1 C
C32 0.58223(18) 0.68488(9) 0.4366(2) 0.0329(4) Uani d . 1 C
C33 0.6581(2) 0.67146(10) 0.5722(2) 0.0408(5) Uani d . 1 C
H32 0.6352 0.6390 0.6119 0.049 Uiso calc R 1 H
C34 0.7666(2) 0.70562(10) 0.6481(2) 0.0454(5) Uani d . 1 C
H34 0.8168 0.6957 0.7382 0.054 Uiso calc R 1 H
C35 0.8013(2) 0.75468(9) 0.5908(2) 0.0397(5) Uani d . 1 C
C36 0.7279(2) 0.76779(9) 0.4559(2) 0.0410(5) Uani d . 1 C
H36 0.7518 0.8000 0.4162 0.049 Uiso calc R 1 H
C37 0.61963(19) 0.73341(9) 0.3800(2) 0.0370(4) Uani d . 1 C
H37 0.5708 0.7428 0.2894 0.044 Uiso calc R 1 H
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
_geom_angle_publ_flag
O1 Co O2 175.94(5) n
O1 Co O21 91.05(5) n
O1 Co O31 93.42(5) n
O1 Co N1 88.81(6) n
O1 Co N2 89.74(6) n
O2 Co O21 84.90(5) n
O2 Co O31 86.87(5) n
O2 Co N1 95.23(6) n
O2 Co N2 90.69(6) n
O21 Co O31 90.42(5) n
O21 Co N1 177.56(6) n
O21 Co N2 99.60(6) n
O31 Co N1 92.02(6) n
O31 Co N2 169.45(6) n
N1 Co N2 77.97(6) n
Co O1 H1 96.7 ?
Co O1 H2 104.1 ?
H1 O1 H2 107.3 ?
Co O2 H3 113.3 ?
Co O2 H4 114.7 ?
H3 O2 H4 103.0 ?
H1A O1W H1B 108.7 ?
C21 O21 Co 124.95(13) ?
C25 O23 H23 110.8 ?
C31 O31 Co 129.83(13) ?
C35 O33 H33 108.9 ?
C1 N1 C12 117.89(17) ?
C1 N1 Co 128.85(14) ?
C12 N1 Co 113.20(13) ?
C10 N2 C11 118.09(18) ?
C10 N2 Co 128.05(14) ?
C11 N2 Co 113.83(13) ?
N1 C1 C2 123.3(2) ?
N1 C1 H11 118.4 ?
C2 C1 H11 118.4 ?
C3 C2 C1 118.9(2) ?
C3 C2 H12 120.5 ?
C1 C2 H12 120.5 ?
C2 C3 C4 120.0(2) ?
C2 C3 H13 120.0 ?
C4 C3 H13 120.0 ?
C3 C4 C12 117.4(2) ?
C3 C4 C5 123.8(2) ?
C12 C4 C5 118.8(2) ?
C6 C5 C4 121.3(2) ?
C6 C5 H5 119.4 ?
C4 C5 H5 119.4 ?
C5 C6 C7 121.6(2) ?
C5 C6 H6 119.2 ?
C7 C6 H6 119.2 ?
C8 C7 C11 117.4(2) ?
C8 C7 C6 124.1(2) ?
C11 C7 C6 118.5(2) ?
C9 C8 C7 119.9(2) ?
C9 C8 H8 120.1 ?
C7 C8 H8 120.1 ?
C8 C9 C10 119.0(2) ?
C8 C9 H9 120.5 ?
C10 C9 H9 120.5 ?
N2 C10 C9 122.9(2) ?
N2 C10 H10 118.5 ?
C9 C10 H10 118.5 ?
N2 C11 C7 122.70(19) ?
N2 C11 C12 117.63(17) ?
C7 C11 C12 119.66(18) ?
N1 C12 C4 122.54(19) ?
N1 C12 C11 117.37(16) ?
C4 C12 C11 120.09(18) ?
O22 C21 O21 123.45(18) ?
O22 C21 C22 117.70(17) ?
O21 C21 C22 118.85(18) ?
C27 C22 C23 118.20(18) ?
C27 C22 C21 123.08(18) ?
C23 C22 C21 118.70(19) ?
C24 C23 C22 121.5(2) ?
C24 C23 H22 119.3 ?
C22 C23 H22 119.3 ?
C25 C24 C23 119.8(2) ?
C25 C24 H24 120.1 ?
C23 C24 H24 120.1 ?
O23 C25 C24 122.63(19) ?
O23 C25 C26 117.9(2) ?
C24 C25 C26 119.50(19) ?
C27 C26 C25 120.3(2) ?
C27 C26 H26 119.8 ?
C25 C26 H26 119.8 ?
C26 C27 C22 120.73(19) ?
C26 C27 H27 119.6 ?
C22 C27 H27 119.6 ?
O32 C31 O31 123.36(18) ?
O32 C31 C32 119.77(17) ?
O31 C31 C32 116.86(18) ?
C37 C32 C33 118.12(19) ?
C37 C32 C31 121.11(18) ?
C33 C32 C31 120.75(17) ?
C34 C33 C32 120.94(19) ?
C34 C33 H32 119.5 ?
C32 C33 H32 119.5 ?
C33 C34 C35 120.3(2) ?
C33 C34 H34 119.9 ?
C35 C34 H34 119.9 ?
O33 C35 C36 122.96(18) ?
O33 C35 C34 117.68(19) ?
C36 C35 C34 119.34(19) ?
C37 C36 C35 120.29(18) ?
C37 C36 H36 119.9 ?
C35 C36 H36 119.9 ?
C36 C37 C32 121.03(19) ?
C36 C37 H37 119.5 ?
C32 C37 H37 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co O1 2.1453(14) y
Co O2 2.1361(13) y
Co O21 2.1349(13) y
Co O31 2.0604(13) y
Co N1 2.1497(16) y
Co N2 2.1226(16) y
O1 H1 0.8712 ?
O1 H2 0.9417 ?
O2 H3 0.8598 ?
O2 H4 0.8820 ?
O1W H1A 0.8757 ?
O1W H1B 0.8902 ?
O21 C21 1.275(2) ?
O22 C21 1.256(2) ?
O23 C25 1.359(2) ?
O23 H23 0.9227 ?
O31 C31 1.276(2) ?
O32 C31 1.259(2) ?
O33 C35 1.348(2) ?
O33 H33 0.9294 ?
N1 C1 1.325(3) ?
N1 C12 1.357(2) ?
N2 C10 1.323(3) ?
N2 C11 1.360(2) ?
C1 C2 1.394(3) ?
C1 H11 0.9300 ?
C2 C3 1.363(3) ?
C2 H12 0.9300 ?
C3 C4 1.396(3) ?
C3 H13 0.9300 ?
C4 C12 1.409(3) ?
C4 C5 1.424(3) ?
C5 C6 1.338(4) ?
C5 H5 0.9300 ?
C6 C7 1.442(3) ?
C6 H6 0.9300 ?
C7 C8 1.392(3) ?
C7 C11 1.402(3) ?
C8 C9 1.373(4) ?
C8 H8 0.9300 ?
C9 C10 1.392(3) ?
C9 H9 0.9300 ?
C10 H10 0.9300 ?
C11 C12 1.433(3) ?
C21 C22 1.491(3) ?
C22 C27 1.384(3) ?
C22 C23 1.385(3) ?
C23 C24 1.380(3) ?
C23 H22 0.9300 ?
C24 C25 1.378(3) ?
C24 H24 0.9300 ?
C25 C26 1.384(3) ?
C26 C27 1.382(3) ?
C26 H26 0.9300 ?
C27 H27 0.9300 ?
C31 C32 1.480(3) ?
C32 C37 1.389(3) ?
C32 C33 1.393(3) ?
C33 C34 1.377(3) ?
C33 H32 0.9300 ?
C34 C35 1.386(3) ?
C34 H34 0.9300 ?
C35 C36 1.382(3) ?
C36 C37 1.378(3) ?
C36 H36 0.9300 ?
C37 H37 0.9300 ?
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
_geom_hbond_publ_flag
O1 H1 O22 . 0.87 1.74 2.595(2) 165 y
O1 H2 O32 . 0.94 1.77 2.650(2) 154 y
O2 H3 O31 3_666 0.86 2.07 2.840(2) 149 y
O2 H4 O21 3_666 0.88 1.96 2.783(2) 155 y
O23 H23 O32 3_665 0.92 1.77 2.687(2) 171 y
O33 H33 O1W . 0.93 1.70 2.631(3) 177 y
O1W H1A O1 4_676 0.88 1.87 2.745(3) 174 y
O1W H1B O22 2_655 0.89 1.94 2.820(3) 168 y
