#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/75/2207516.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_2207516
loop_
_publ_author_name
'Kong, Li-Li'
'Huo, Li-Hua'
'Gao, Shan'
'Zhao, Jing-Gui'
_publ_section_title
μ-Aqua-κ²O:O-di-μ-phenylacetato-κ⁴O:O'-bis[(1,10-phenanthroline-κ²N,N')(phenylacetato-κO)cobalt(II)]
_journal_coeditor_code           DN6266
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2485
_journal_page_last               m2487
_journal_paper_doi               10.1107/S1600536805035440
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co2 (C8 H7 O2)4 (C12 H8 N2)2 (H2 O)]'
_chemical_formula_moiety         'C56 H46 Co2 N4 O9'
_chemical_formula_sum            'C56 H46 Co2 N4 O9'
_chemical_formula_weight         1036.83
_chemical_name_systematic
;
μ-Aqua-κ²O:O-di-μ-phenylacetato-κ²O:O'-bis[(1,10-phenanthroline-
κ²N,N')(phenylacetato-\kO)cobalt(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.035(2)
_cell_length_b                   8.7132(17)
_cell_length_c                   21.920(2)
_cell_measurement_reflns_used    21804
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     4931.8(16)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23060
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0517P)²+1.6797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                4429
_reflns_number_total             5633
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn6266.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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207516
_cod_database_fobs_code          2207516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Co1 0.523406(9) 0.72259(3) 0.685433(11) 0.04534(9) Uani d . 1 Co
O1W 0.5000 0.5888(2) 0.7500 0.0486(4) Uani d S 1 O
H1W 0.4725(8) 0.534(2) 0.7316(10) 0.058 Uiso d . 1 H
O1 0.46755(6) 0.89465(16) 0.66939(7) 0.0603(3) Uani d . 1 O
O2 0.57454(5) 0.83773(18) 0.76567(7) 0.0648(4) Uani d . 1 O
O3 0.58107(5) 0.55202(16) 0.69966(6) 0.0555(3) Uani d . 1 O
O4 0.58699(6) 0.4481(2) 0.79523(8) 0.0753(4) Uani d . 1 O
N1 0.55490(6) 0.83551(18) 0.62346(8) 0.0522(4) Uani d . 1 N
N2 0.47486(6) 0.63963(17) 0.58847(7) 0.0487(3) Uani d . 1 N
C1 0.59499(9) 0.9296(3) 0.64222(12) 0.0653(5) Uani d . 1 C
H1 0.6120 0.9517 0.6870 0.078 Uiso calc R 1 H
C2 0.61287(10) 0.9974(3) 0.59718(14) 0.0755(6) Uani d . 1 C
H2 0.6415 1.0623 0.6122 0.091 Uiso calc R 1 H
C3 0.58827(10) 0.9679(3) 0.53175(14) 0.0761(7) Uani d . 1 C
H3 0.5995 1.0140 0.5015 0.091 Uiso calc R 1 H
C4 0.54596(9) 0.8682(2) 0.50966(10) 0.0640(6) Uani d . 1 C
C5 0.51778(11) 0.8290(3) 0.44203(12) 0.0758(7) Uani d . 1 C
H5 0.5273 0.8723 0.4096 0.091 Uiso calc R 1 H
C6 0.47790(11) 0.7310(3) 0.42412(11) 0.0746(7) Uani d . 1 C
H6 0.4607 0.7065 0.3796 0.089 Uiso calc R 1 H
C7 0.46099(9) 0.6626(3) 0.47222(9) 0.0605(5) Uani d . 1 C
C8 0.41937(9) 0.5625(3) 0.45626(10) 0.0707(6) Uani d . 1 C
H8 0.4008 0.5347 0.4124 0.085 Uiso calc R 1 H
C9 0.40588(9) 0.5051(3) 0.50524(11) 0.0687(6) Uani d . 1 C
H9 0.3777 0.4394 0.4950 0.082 Uiso calc R 1 H
C10 0.43496(8) 0.5463(2) 0.57111(10) 0.0591(5) Uani d . 1 C
H10 0.4256 0.5058 0.6041 0.071 Uiso calc R 1 H
C11 0.48782(8) 0.6994(2) 0.53943(9) 0.0506(4) Uani d . 1 C
C12 0.53071(8) 0.8027(2) 0.55851(10) 0.0525(4) Uani d . 1 C
C13 0.43351(8) 0.9170(2) 0.69209(9) 0.0550(4) Uani d . 1 C
C14 0.39739(11) 1.0516(3) 0.66460(13) 0.0809(7) Uani d . 1 C
H14A 0.3801 1.0742 0.6942 0.097 Uiso calc R 1 H
H14B 0.4177 1.1409 0.6635 0.097 Uiso calc R 1 H
C15 0.35771(9) 1.0243(3) 0.59715(13) 0.0766(7) Uani d . 1 C
C16 0.34377(9) 0.8782(4) 0.57204(13) 0.0882(8) Uani d . 1 C
H16 0.3598 0.7938 0.5979 0.106 Uiso calc R 1 H
C17 0.30650(12) 0.8556(6) 0.50929(18) 0.1339(15) Uani d . 1 C
H17 0.2975 0.7567 0.4928 0.161 Uiso calc R 1 H
C18 0.28292(17) 0.9804(10) 0.4715(3) 0.172(3) Uani d . 1 C
H18 0.2580 0.9657 0.4290 0.207 Uiso calc R 1 H
C19 0.2951(2) 1.1216(8) 0.4947(3) 0.176(3) Uani d . 1 C
H19 0.2783 1.2047 0.4685 0.212 Uiso calc R 1 H
C20 0.33274(14) 1.1472(4) 0.55753(18) 0.1227(14) Uani d . 1 C
H20 0.3412 1.2470 0.5730 0.147 Uiso calc R 1 H
C21 0.60495(7) 0.4838(2) 0.75364(10) 0.0572(5) Uani d . 1 C
C22 0.66126(10) 0.4400(4) 0.77242(14) 0.1038(11) Uani d . 1 C
H22A 0.6816 0.4953 0.8125 0.125 Uiso calc R 1 H
H22B 0.6647 0.3315 0.7833 0.125 Uiso calc R 1 H
C23 0.68514(8) 0.4674(3) 0.72299(11) 0.0745(7) Uani d . 1 C
C24 0.70758(12) 0.3502(5) 0.70173(16) 0.1107(11) Uani d . 1 C
H24 0.7065 0.2504 0.7162 0.133 Uiso calc R 1 H
C25 0.73210(16) 0.3801(7) 0.6584(2) 0.1488(19) Uani d . 1 C
H25 0.7479 0.3007 0.6448 0.179 Uiso calc R 1 H
C26 0.73292(13) 0.5231(8) 0.63641(18) 0.144(2) Uani d . 1 C
H26 0.7495 0.5422 0.6077 0.173 Uiso calc R 1 H
C27 0.71022(12) 0.6391(5) 0.65509(16) 0.1149(12) Uani d . 1 C
H27 0.7103 0.7375 0.6387 0.138 Uiso calc R 1 H
C28 0.68656(9) 0.6109(4) 0.69928(13) 0.0869(8) Uani d . 1 C
H28 0.6714 0.6919 0.7129 0.104 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_site_symmetry_1
_geom_angle
O2 Co1 O1 . 91.21(6)
O2 Co1 O1W . 89.49(5)
O1 Co1 O1W . 95.73(5)
O2 Co1 O3 . 88.77(6)
O1 Co1 O3 . 178.10(5)
O1W Co1 O3 . 86.17(5)
O2 Co1 N1 . 89.77(6)
O1 Co1 N1 . 91.77(6)
O1W Co1 N1 . 172.48(5)
O3 Co1 N1 . 86.33(6)
O2 Co1 N2 . 166.95(6)
O1 Co1 N2 . 86.03(6)
O1W Co1 N2 . 103.46(5)
O3 Co1 N2 . 93.57(6)
N1 Co1 N2 . 77.58(6)
Co1 O1W Co1 2_656 113.46(9)
Co1 O1W H1W 2_656 99.5(14)
Co1 O1W H1W . 116.4(14)
C13 O1 Co1 . 132.86(13)
C13 O2 Co1 2_656 129.95(13)
C21 O3 Co1 . 124.28(12)
C1 N1 C12 . 118.52(17)
C1 N1 Co1 . 127.06(14)
C12 N1 Co1 . 114.41(13)
C10 N2 C11 . 117.75(16)
C10 N2 Co1 . 129.28(13)
C11 N2 Co1 . 112.93(12)
N1 C1 C2 . 122.5(2)
N1 C1 H1 . 118.8
C2 C1 H1 . 118.8
C3 C2 C1 . 119.5(2)
C3 C2 H2 . 120.2
C1 C2 H2 . 120.2
C2 C3 C4 . 120.0(2)
C2 C3 H3 . 120.0
C4 C3 H3 . 120.0
C3 C4 C12 . 117.0(2)
C3 C4 C5 . 124.2(2)
C12 C4 C5 . 118.8(2)
C6 C5 C4 . 121.3(2)
C6 C5 H5 . 119.3
C4 C5 H5 . 119.3
C5 C6 C7 . 121.6(2)
C5 C6 H6 . 119.2
C7 C6 H6 . 119.2
C8 C7 C11 . 117.49(19)
C8 C7 C6 . 124.0(2)
C11 C7 C6 . 118.5(2)
C9 C8 C7 . 119.7(2)
C9 C8 H8 . 120.2
C7 C8 H8 . 120.2
C8 C9 C10 . 119.3(2)
C8 C9 H9 . 120.4
C10 C9 H9 . 120.4
N2 C10 C9 . 123.1(2)
N2 C10 H10 . 118.5
C9 C10 H10 . 118.5
N2 C11 C7 . 122.73(19)
N2 C11 C12 . 117.50(16)
C7 C11 C12 . 119.77(17)
N1 C12 C4 . 122.5(2)
N1 C12 C11 . 117.57(16)
C4 C12 C11 . 119.96(19)
O2 C13 O1 2_656 126.63(19)
O2 C13 C14 2_656 116.07(18)
O1 C13 C14 . 117.29(18)
C15 C14 C13 . 113.5(2)
C15 C14 H14A . 108.9
C13 C14 H14A . 108.9
C15 C14 H14B . 108.9
C13 C14 H14B . 108.9
H14A C14 H14B . 107.7
C16 C15 C20 . 117.8(3)
C16 C15 C14 . 122.1(2)
C20 C15 C14 . 120.1(3)
C17 C16 C15 . 121.1(3)
C17 C16 H16 . 119.5
C15 C16 H16 . 119.5
C18 C17 C16 . 119.2(5)
C18 C17 H17 . 120.4
C16 C17 H17 . 120.4
C19 C18 C17 . 120.9(5)
C19 C18 H18 . 119.5
C17 C18 H18 . 119.5
C18 C19 C20 . 120.8(5)
C18 C19 H19 . 119.6
C20 C19 H19 . 119.6
C15 C20 C19 . 120.1(5)
C15 C20 H20 . 120.0
C19 C20 H20 . 120.0
O4 C21 O3 . 126.13(18)
O4 C21 C22 . 114.51(18)
O3 C21 C22 . 119.35(18)
C23 C22 C21 . 118.3(2)
C23 C22 H22A . 107.7
C21 C22 H22A . 107.7
C23 C22 H22B . 107.7
C21 C22 H22B . 107.7
H22A C22 H22B . 107.1
C28 C23 C24 . 117.9(3)
C28 C23 C22 . 120.7(3)
C24 C23 C22 . 121.3(3)
C23 C24 C25 . 120.2(4)
C23 C24 H24 . 119.9
C25 C24 H24 . 119.9
C26 C25 C24 . 120.0(4)
C26 C25 H25 . 120.0
C24 C25 H25 . 120.0
C25 C26 C27 . 121.0(3)
C25 C26 H26 . 119.5
C27 C26 H26 . 119.5
C26 C27 C28 . 119.4(4)
C26 C27 H27 . 120.3
C28 C27 H27 . 120.3
C23 C28 C27 . 121.4(3)
C23 C28 H28 . 119.3
C27 C28 H28 . 119.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O2 . 2.0473(16)
Co1 O1 . 2.0962(15)
Co1 O1W . 2.1251(11)
Co1 O3 . 2.1277(14)
Co1 N1 . 2.1277(15)
Co1 N2 . 2.1539(17)
O1W Co1 2_656 2.1251(11)
O1W H1W . 0.86(2)
O1 C13 . 1.252(2)
O2 C13 2_656 1.244(2)
O3 C21 . 1.259(2)
O4 C21 . 1.241(2)
N1 C1 . 1.321(3)
N1 C12 . 1.348(3)
N2 C10 . 1.314(3)
N2 C11 . 1.365(2)
C1 C2 . 1.400(3)
C1 H1 . 0.9300
C2 C3 . 1.352(4)
C2 H2 . 0.9300
C3 C4 . 1.396(3)
C3 H3 . 0.9300
C4 C12 . 1.418(3)
C4 C5 . 1.424(3)
C5 C6 . 1.338(4)
C5 H5 . 0.9300
C6 C7 . 1.443(3)
C6 H6 . 0.9300
C7 C8 . 1.388(3)
C7 C11 . 1.406(3)
C8 C9 . 1.365(3)
C8 H8 . 0.9300
C9 C10 . 1.400(3)
C9 H9 . 0.9300
C10 H10 . 0.9300
C11 C12 . 1.428(3)
C13 O2 2_656 1.244(2)
C13 C14 . 1.512(3)
C14 C15 . 1.483(4)
C14 H14A . 0.9700
C14 H14B . 0.9700
C15 C16 . 1.381(4)
C15 C20 . 1.384(3)
C16 C17 . 1.380(4)
C16 H16 . 0.9300
C17 C18 . 1.371(7)
C17 H17 . 0.9300
C18 C19 . 1.324(8)
C18 H18 . 0.9300
C19 C20 . 1.389(7)
C19 H19 . 0.9300
C20 H20 . 0.9300
C21 C22 . 1.517(3)
C22 C23 . 1.498(3)
C22 H22A . 0.9700
C22 H22B . 0.9700
C23 C28 . 1.360(4)
C23 C24 . 1.373(4)
C24 C25 . 1.397(5)
C24 H24 . 0.9300
C25 C26 . 1.340(7)
C25 H25 . 0.9300
C26 C27 . 1.341(6)
C26 H26 . 0.9300
C27 C28 . 1.392(4)
C27 H27 . 0.9300
C28 H28 . 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
O1W H1W O4 2_656 0.86(2) 1.71(2) 2.5592(19) 168(2)
