#------------------------------------------------------------------------------
#$Date: 2016-02-21 01:03:34 +0100 (dom 21 de feb de 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/63/2236329.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_2236329
loop_
_publ_author_name
'Sun, Changyan'
'Li, Yang'
'Li, Wenjun'
'Dong, Bin'
_publ_section_title
;
 catena-Poly[[diaquabis[2-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetato-κO]cobalt(II)]-μ-1,2-bis(pyridin-4-yl)ethane-κ²N:N']
;
_journal_coeditor_code           HG5263
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1433
_journal_paper_doi               10.1107/S1600536812044339
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C10 H7 O4)2 (C12 H12 N2) (H2 O)2]'
_chemical_formula_moiety         'C32 H30 Co N2 O10'
_chemical_formula_sum            'C32 H30 Co N2 O10'
_chemical_formula_weight         661.51
_chemical_name_systematic
;
catena-Poly[[diaquabis[2-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetato-
κO]cobalt(II)]-μ-1,2-bis(pyridin-4-yl)ethane-κ²N:N']
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.912(4)
_cell_angle_beta                 99.409(4)
_cell_angle_gamma                97.651(4)
_cell_formula_units_Z            1
_cell_length_a                   5.4599(12)
_cell_length_b                   10.374(2)
_cell_length_c                   13.617(3)
_cell_measurement_reflns_used    1338
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      1.52
_cell_volume                     750.9(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4258
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.748570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             343
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0549
_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)+(0.0510P)²+0.6286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                2306
_reflns_number_total             3027
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5263.cif
_cod_data_source_block           I
_cod_database_code               2236329
_cod_database_fobs_code          2236329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
Co Co1 0.5000 0.5000 0.5000 0.0231(2) Uani d S 1 2
N N1 0.5225(5) 0.4729(3) 0.34064(18) 0.0312(7) Uani d . 1 1
O O1 0.6967(4) 0.3420(2) 0.52914(16) 0.0326(6) Uani d . 1 1
O O2 0.3880(5) 0.1819(3) 0.5357(3) 0.0613(9) Uani d . 1 1
O O3 0.7376(7) 0.1884(4) 0.7644(2) 0.0817(12) Uani d . 1 1
O O4 0.9063(9) 0.2427(5) 0.9246(3) 0.1123(17) Uani d . 1 1
C C1 0.6125(7) 0.2293(4) 0.5499(3) 0.0358(9) Uani d . 1 1
C C2 0.8056(8) 0.1465(4) 0.5951(3) 0.0498(11) Uani d . 1 1
H H2A 0.8187 0.0778 0.5451 0.060 Uiso calc R 1 1
H H2B 0.9680 0.2009 0.6124 0.060 Uiso calc R 1 1
C C3 0.7443(8) 0.0860(5) 0.6858(3) 0.0566(12) Uani d . 1 1
H H3 0.5815 0.0296 0.6696 0.068 Uiso calc R 1 1
C C4 0.9426(8) 0.0100(5) 0.7330(3) 0.0523(11) Uani d . 1 1
C C5 1.0204(9) 0.0604(5) 0.8312(3) 0.0574(12) Uani d . 1 1
C C6 1.1928(11) 0.0029(6) 0.8936(4) 0.0823(17) Uani d . 1 1
H H6 1.2403 0.0335 0.9607 0.099 Uiso calc R 1 1
C C7 1.2914(11) -0.0991(6) 0.8550(4) 0.0839(18) Uani d . 1 1
H H7 1.4078 -0.1382 0.8961 0.101 Uiso calc R 1 1
C C8 1.2209(10) -0.1446(5) 0.7563(4) 0.0710(15) Uani d . 1 1
H H8 1.2932 -0.2131 0.7311 0.085 Uiso calc R 1 1
C C9 1.0467(9) -0.0916(5) 0.6938(4) 0.0640(13) Uani d . 1 1
H H9 0.9998 -0.1231 0.6268 0.077 Uiso calc R 1 1
C C10 0.8928(11) 0.1723(6) 0.8499(4) 0.0753(16) Uani d . 1 1
C C11 0.7230(7) 0.5193(4) 0.3025(3) 0.0454(10) Uani d . 1 1
H H11 0.8650 0.5601 0.3464 0.054 Uiso calc R 1 1
C C12 0.7320(8) 0.5102(5) 0.2011(3) 0.0532(11) Uani d . 1 1
H H12 0.8763 0.5454 0.1787 0.064 Uiso calc R 1 1
C C13 0.5273(8) 0.4491(4) 0.1340(2) 0.0453(10) Uani d . 1 1
C C14 0.3274(8) 0.3949(5) 0.1727(3) 0.0607(13) Uani d . 1 1
H H14 0.1884 0.3480 0.1305 0.073 Uiso calc R 1 1
C C15 0.3302(8) 0.4094(5) 0.2746(3) 0.0542(12) Uani d . 1 1
H H15 0.1892 0.3725 0.2984 0.065 Uiso calc R 1 1
C C16 0.5295(10) 0.4387(5) 0.0226(3) 0.0609(13) Uani d . 1 1
H H16A 0.6935 0.4220 0.0109 0.073 Uiso calc R 1 1
H H16B 0.4068 0.3655 -0.0098 0.073 Uiso calc R 1 1
O O5 0.1581(5) 0.3715(3) 0.47022(17) 0.0317(6) Uani d . 1 1
H H5A 0.026(8) 0.368(4) 0.482(3) 0.049(13) Uiso d . 1 1
H H5B 0.216(8) 0.299(5) 0.491(3) 0.057(14) Uiso d . 1 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
O1 Co1 O1 . 2_666 180.0000(10)
O1 Co1 O5 . 2_666 89.80(10)
O1 Co1 O5 2_666 2_666 90.20(10)
O1 Co1 O5 . . 90.20(10)
O1 Co1 O5 2_666 . 89.80(10)
O5 Co1 O5 2_666 . 180.00(14)
O1 Co1 N1 . 2_666 89.22(9)
O1 Co1 N1 2_666 2_666 90.78(9)
O5 Co1 N1 2_666 2_666 88.53(10)
O5 Co1 N1 . 2_666 91.47(10)
O1 Co1 N1 . . 90.78(9)
O1 Co1 N1 2_666 . 89.22(9)
O5 Co1 N1 2_666 . 91.47(10)
O5 Co1 N1 . . 88.53(10)
N1 Co1 N1 2_666 . 180.0000(10)
C15 N1 C11 . . 115.3(3)
C15 N1 Co1 . . 121.1(2)
C11 N1 Co1 . . 123.6(2)
C1 O1 Co1 . . 128.2(2)
C10 O3 C3 . . 110.7(4)
O2 C1 O1 . . 125.1(3)
O2 C1 C2 . . 118.2(4)
O1 C1 C2 . . 116.7(3)
C3 C2 C1 . . 113.8(3)
C3 C2 H2A . . 108.8
C1 C2 H2A . . 108.8
C3 C2 H2B . . 108.8
C1 C2 H2B . . 108.8
H2A C2 H2B . . 107.7
O3 C3 C2 . . 109.7(4)
O3 C3 C4 . . 103.6(3)
C2 C3 C4 . . 113.4(4)
O3 C3 H3 . . 110.0
C2 C3 H3 . . 110.0
C4 C3 H3 . . 110.0
C9 C4 C5 . . 120.9(4)
C9 C4 C3 . . 131.1(4)
C5 C4 C3 . . 108.0(4)
C4 C5 C6 . . 119.9(5)
C4 C5 C10 . . 109.0(4)
C6 C5 C10 . . 131.1(5)
C7 C6 C5 . . 118.9(5)
C7 C6 H6 . . 120.5
C5 C6 H6 . . 120.5
C6 C7 C8 . . 120.6(4)
C6 C7 H7 . . 119.7
C8 C7 H7 . . 119.7
C9 C8 C7 . . 121.6(5)
C9 C8 H8 . . 119.2
C7 C8 H8 . . 119.2
C8 C9 C4 . . 118.0(4)
C8 C9 H9 . . 121.0
C4 C9 H9 . . 121.0
O4 C10 O3 . . 121.3(5)
O4 C10 C5 . . 130.3(5)
O3 C10 C5 . . 108.4(4)
N1 C11 C12 . . 123.8(4)
N1 C11 H11 . . 118.1
C12 C11 H11 . . 118.1
C13 C12 C11 . . 119.8(4)
C13 C12 H12 . . 120.1
C11 C12 H12 . . 120.1
C14 C13 C12 . . 116.7(3)
C14 C13 C16 . . 122.0(4)
C12 C13 C16 . . 121.3(4)
C13 C14 C15 . . 120.3(4)
C13 C14 H14 . . 119.9
C15 C14 H14 . . 119.9
N1 C15 C14 . . 124.0(4)
N1 C15 H15 . . 118.0
C14 C15 H15 . . 118.0
C16 C16 C13 2_665 . 111.5(4)
C16 C16 H16A 2_665 . 109.3
C13 C16 H16A . . 109.3
C16 C16 H16B 2_665 . 109.3
C13 C16 H16B . . 109.3
H16A C16 H16B . . 108.0
Co1 O5 H5A . . 138(3)
Co1 O5 H5B . . 99(3)
H5A O5 H5B . . 106(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O1 . 2.101(2)
Co1 O1 2_666 2.101(2)
Co1 O5 2_666 2.108(3)
Co1 O5 . 2.108(3)
Co1 N1 2_666 2.195(2)
Co1 N1 . 2.195(2)
N1 C15 . 1.331(5)
N1 C11 . 1.334(5)
O1 C1 . 1.266(4)
O2 C1 . 1.238(4)
O3 C10 . 1.357(6)
O3 C3 . 1.464(6)
O4 C10 . 1.197(6)
C1 C2 . 1.526(5)
C2 C3 . 1.488(5)
C2 H2A . 0.9700
C2 H2B . 0.9700
C3 C4 . 1.509(6)
C3 H3 . 0.9800
C4 C9 . 1.379(6)
C4 C5 . 1.379(6)
C5 C6 . 1.386(6)
C5 C10 . 1.461(7)
C6 C7 . 1.362(7)
C6 H6 . 0.9300
C7 C8 . 1.369(7)
C7 H7 . 0.9300
C8 C9 . 1.368(6)
C8 H8 . 0.9300
C9 H9 . 0.9300
C11 C12 . 1.386(5)
C11 H11 . 0.9300
C12 C13 . 1.373(6)
C12 H12 . 0.9300
C13 C14 . 1.360(6)
C13 C16 . 1.515(5)
C14 C15 . 1.383(5)
C14 H14 . 0.9300
C15 H15 . 0.9300
C16 C16 2_665 1.501(9)
C16 H16A . 0.9700
C16 H16B . 0.9700
O5 H5A . 0.76(4)
O5 H5B . 0.90(5)
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 H5B O2 . 0.90(5) 1.72(5) 2.603(4) 168(4)
O5 H5B O1 . 0.90(5) 2.57(4) 2.981(3) 109(3)
O5 H5A O1 1_455 0.76(4) 1.99(4) 2.752(3) 172(4)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Co1 N1 C15 . . 99.1(3)
O1 Co1 N1 C15 2_666 . -80.9(3)
O5 Co1 N1 C15 2_666 . -171.1(3)
O5 Co1 N1 C15 . . 8.9(3)
O1 Co1 N1 C11 . . -82.1(3)
O1 Co1 N1 C11 2_666 . 97.9(3)
O5 Co1 N1 C11 2_666 . 7.7(3)
O5 Co1 N1 C11 . . -172.3(3)
O5 Co1 O1 C1 2_666 . 161.1(3)
O5 Co1 O1 C1 . . -18.9(3)
N1 Co1 O1 C1 2_666 . 72.6(3)
N1 Co1 O1 C1 . . -107.4(3)
Co1 O1 C1 O2 . . 16.8(5)
Co1 O1 C1 C2 . . -163.8(2)
O2 C1 C2 C3 . . -48.9(6)
O1 C1 C2 C3 . . 131.7(4)
C10 O3 C3 C2 . . -125.7(4)
C10 O3 C3 C4 . . -4.3(5)
C1 C2 C3 O3 . . -61.7(5)
C1 C2 C3 C4 . . -177.1(4)
O3 C3 C4 C9 . . -174.5(5)
C2 C3 C4 C9 . . -55.6(7)
O3 C3 C4 C5 . . 4.6(5)
C2 C3 C4 C5 . . 123.5(5)
C9 C4 C5 C6 . . -4.5(8)
C3 C4 C5 C6 . . 176.3(5)
C9 C4 C5 C10 . . 175.8(5)
C3 C4 C5 C10 . . -3.4(6)
C4 C5 C6 C7 . . 3.1(9)
C10 C5 C6 C7 . . -177.3(6)
C5 C6 C7 C8 . . -0.2(10)
C6 C7 C8 C9 . . -1.4(10)
C7 C8 C9 C4 . . 0.0(8)
C5 C4 C9 C8 . . 2.9(8)
C3 C4 C9 C8 . . -178.1(5)
C3 O3 C10 O4 . . -176.7(6)
C3 O3 C10 C5 . . 2.4(6)
C4 C5 C10 O4 . . 179.7(7)
C6 C5 C10 O4 . . 0.1(11)
C4 C5 C10 O3 . . 0.7(6)
C6 C5 C10 O3 . . -178.9(5)
C15 N1 C11 C12 . . 3.5(6)
Co1 N1 C11 C12 . . -175.4(3)
N1 C11 C12 C13 . . -0.9(7)
C11 C12 C13 C14 . . -2.9(7)
C11 C12 C13 C16 . . 179.3(4)
C12 C13 C14 C15 . . 3.8(7)
C16 C13 C14 C15 . . -178.4(4)
C11 N1 C15 C14 . . -2.5(7)
Co1 N1 C15 C14 . . 176.4(4)
C13 C14 C15 N1 . . -1.2(8)
C14 C13 C16 C16 . 2_665 100.1(7)
C12 C13 C16 C16 . 2_665 -82.3(7)
