#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:49:15 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180357 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/26/7202626.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7202626
loop_
_publ_author_name
'Manna, Subal Chandra'
'Okamoto, Ken-ichi'
'Zangrando, Ennio'
'Chaudhuri, Nirmalendu Ray'
_publ_section_title
;
 Stabilization of the 2D inclined interpenetrated net of
 {[Co(bpe)(tp)(H2O)2]n by replacement of lattice water molecules with
 appropriate solvent
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              199
_journal_paper_doi               10.1039/b617277f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C20 H20 Co N2 O6, C2 H6 O2'
_chemical_formula_sum            'C22 H26 Co N2 O8'
_chemical_formula_weight         505.38
_chemical_name_common
;
terephthalato-bisaquo-1,2-bis(4-pyridyl)ethane-cobalt(ii)
glycolethylene solvated
;
_chemical_name_systematic
;
terephthalato-bisaquo-1,2-bis(4-pyridyl)ethane-cobalt(II)
glycolethylene solvated
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.79(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.887(4)
_cell_length_b                   10.574(4)
_cell_length_c                   11.876(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2334.7(12)
_computing_cell_refinement       'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9500
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.7775
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            orange-pink
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0417
_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)+(0.0657P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                2071
_reflns_number_total             3196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617277f.txt
_cod_data_source_block           Complex_2
_cod_original_cell_volume        2334.8(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7202626
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.7500 0.2500 0.5000 0.04215(14) Uani 1 2 d S . .
O1W O 0.76899(11) 0.11476(19) 0.3847(2) 0.0664(5) Uani 1 1 d . . .
H1A H 0.7620(18) 0.040(4) 0.380(3) 0.100 Uiso 1 1 d . . .
H1B H 0.793(2) 0.145(4) 0.355(4) 0.100 Uiso 1 1 d . . .
N1 N 0.83397(10) 0.17439(19) 0.65412(18) 0.0522(5) Uani 1 1 d . . .
C1 C 0.84245(12) 0.0499(2) 0.6721(2) 0.0581(6) Uani 1 1 d . . .
H1 H 0.8093 -0.0038 0.6186 0.070 Uiso 1 1 calc R . .
C2 C 0.89766(14) -0.0028(3) 0.7657(3) 0.0689(7) Uani 1 1 d . . .
H2 H 0.9011 -0.0902 0.7747 0.083 Uiso 1 1 calc R . .
C3 C 0.94799(14) 0.0741(3) 0.8460(3) 0.0738(8) Uani 1 1 d . . .
C4 C 0.93815(15) 0.2040(4) 0.8284(3) 0.0777(9) Uani 1 1 d . . .
H4 H 0.9700 0.2600 0.8813 0.093 Uiso 1 1 calc R . .
C5 C 0.88145(15) 0.2489(3) 0.7328(3) 0.0660(7) Uani 1 1 d . . .
H5 H 0.8760 0.3360 0.7225 0.079 Uiso 1 1 calc R . .
C6 C 1.01031(16) 0.0188(4) 0.9497(3) 0.0958(12) Uani 1 1 d . . .
H6A H 1.0291 -0.0542 0.9211 0.115 Uiso 1 1 calc R . .
H6B H 1.0485 0.0812 0.9771 0.115 Uiso 1 1 calc R . .
O1 O 0.67511(8) 0.12507(15) 0.52360(15) 0.0512(4) Uani 1 1 d . . .
O2 O 0.64694(9) 0.21107(18) 0.67321(17) 0.0606(5) Uani 1 1 d . . .
C7 C 0.63525(10) 0.1391(2) 0.5839(2) 0.0454(5) Uani 1 1 d . . .
C8 C 0.56523(10) 0.0643(2) 0.5417(2) 0.0437(5) Uani 1 1 d . . .
C9 C 0.51631(12) 0.0780(2) 0.5995(2) 0.0504(5) Uani 1 1 d . . .
H9 H 0.5273 0.1303 0.6665 0.060 Uiso 1 1 calc R . .
C10 C 0.54880(11) -0.0145(2) 0.4416(2) 0.0503(5) Uani 1 1 d . . .
H10 H 0.5815 -0.0245 0.4024 0.060 Uiso 1 1 calc R . .
C11 C 0.7763(2) 0.2423(3) 0.9695(4) 0.0950(11) Uani 1 1 d . . .
H11A H 0.7790 0.3195 0.9271 0.114 Uiso 1 1 calc R . .
H11B H 0.8236 0.2250 1.0284 0.114 Uiso 1 1 calc R . .
O3 O 0.75352(16) 0.1383(2) 0.8850(2) 0.1071(9) Uani 1 1 d . . .
H3 H 0.7134 0.1533 0.8357 0.161 Uiso 1 1 calc R . .
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'
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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co O1 180.00(8) 7_656 . ?
O1 Co O1W 87.63(7) 7_656 7_656 ?
O1 Co O1W 92.37(7) . 7_656 ?
O1 Co O1W 92.37(7) 7_656 . ?
O1 Co O1W 87.63(7) . . ?
O1W Co O1W 180.0 7_656 . ?
O1 Co N1 91.50(7) 7_656 7_656 ?
O1 Co N1 88.50(7) . 7_656 ?
O1W Co N1 92.11(9) 7_656 7_656 ?
O1W Co N1 87.89(9) . 7_656 ?
O1 Co N1 88.50(7) 7_656 . ?
O1 Co N1 91.50(7) . . ?
O1W Co N1 87.89(9) 7_656 . ?
O1W Co N1 92.11(9) . . ?
N1 Co N1 180.0 7_656 . ?
C5 N1 C1 117.1(2) . . ?
C5 N1 Co 121.54(18) . . ?
C1 N1 Co 121.31(16) . . ?
N1 C1 C2 123.3(2) . . ?
C1 C2 C3 119.8(3) . . ?
C2 C3 C4 116.7(2) . . ?
C2 C3 C6 121.2(3) . . ?
C4 C3 C6 122.1(3) . . ?
C5 C4 C3 119.8(3) . . ?
N1 C5 C4 123.2(3) . . ?
C6 C6 C3 112.7(3) 5_757 . ?
C7 O1 Co 129.05(15) . . ?
O1 C7 O2 126.1(2) . . ?
O1 C7 C8 116.1(2) . . ?
O2 C7 C8 117.74(19) . . ?
C9 C8 C10 119.56(19) . . ?
C9 C8 C7 120.3(2) . . ?
C10 C8 C7 120.13(19) . . ?
C8 C9 C10 120.6(2) . 5_656 ?
C9 C10 C8 119.8(2) 5_656 . ?
O3 C11 C11 108.7(5) . 7_657 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O1 2.0828(15) 7_656 ?
Co O1 2.0828(15) . ?
Co O1W 2.105(2) 7_656 ?
Co O1W 2.105(2) . ?
Co N1 2.147(2) 7_656 ?
Co N1 2.147(2) . ?
N1 C5 1.326(3) . ?
N1 C1 1.334(3) . ?
C1 C2 1.373(4) . ?
C2 C3 1.377(4) . ?
C3 C4 1.393(5) . ?
C3 C6 1.520(4) . ?
C4 C5 1.371(4) . ?
C6 C6 1.450(6) 5_757 ?
O1 C7 1.251(3) . ?
O2 C7 1.258(3) . ?
C7 C8 1.524(3) . ?
C8 C9 1.383(3) . ?
C8 C10 1.392(3) . ?
C9 C10 1.384(3) 5_656 ?
C10 C9 1.384(3) 5_656 ?
C11 O3 1.449(4) . ?
C11 C11 1.478(8) 7_657 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co N1 C5 42.0(2) 7_656 . . . ?
O1 Co N1 C5 -138.0(2) . . . . ?
O1W Co N1 C5 -45.7(2) 7_656 . . . ?
O1W Co N1 C5 134.3(2) . . . . ?
N1 Co N1 C5 -129(100) 7_656 . . . ?
O1 Co N1 C1 -135.10(19) 7_656 . . . ?
O1 Co N1 C1 44.90(19) . . . . ?
O1W Co N1 C1 137.2(2) 7_656 . . . ?
O1W Co N1 C1 -42.8(2) . . . . ?
N1 Co N1 C1 54(100) 7_656 . . . ?
C5 N1 C1 C2 -0.9(4) . . . . ?
Co N1 C1 C2 176.3(2) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
C1 C2 C3 C6 -179.2(3) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C6 C3 C4 C5 179.4(3) . . . . ?
C1 N1 C5 C4 1.0(4) . . . . ?
Co N1 C5 C4 -176.2(3) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C2 C3 C6 C6 -79.8(6) . . . 5_757 ?
C4 C3 C6 C6 99.2(5) . . . 5_757 ?
O1 Co O1 C7 -51(100) 7_656 . . . ?
O1W Co O1 C7 2.0(2) 7_656 . . . ?
O1W Co O1 C7 -178.0(2) . . . . ?
N1 Co O1 C7 -90.1(2) 7_656 . . . ?
N1 Co O1 C7 89.9(2) . . . . ?
Co O1 C7 O2 -25.1(3) . . . . ?
Co O1 C7 C8 153.04(15) . . . . ?
O1 C7 C8 C9 -177.2(2) . . . . ?
O2 C7 C8 C9 1.1(3) . . . . ?
O1 C7 C8 C10 0.2(3) . . . . ?
O2 C7 C8 C10 178.5(2) . . . . ?
C10 C8 C9 C10 -0.2(4) . . . 5_656 ?
C7 C8 C9 C10 177.2(2) . . . 5_656 ?
C9 C8 C10 C9 0.2(4) . . . 5_656 ?
C7 C8 C10 C9 -177.2(2) . . . 5_656 ?
