#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/29/2232904.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_2232904
loop_
_publ_author_name
'Zhu, Xiao-Hong'
'Cheng, Xiao-Chun'
_publ_section_title
;
 Poly[aqua{μ₃-5-[(pyridin-2-ylmethyl)amino]isophthalato-κ⁵N,N':O¹,O^1'^:O³}cobalt(II)]
;
_journal_coeditor_code           PV2477
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1862
_journal_paper_doi               10.1107/S1600536811050318
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C14 H10 N2 O4) (H2 O)] , 3.5H2 O'
_chemical_formula_moiety         'C14 H12 Co N2 O5 , 3.5(H2 O)'
_chemical_formula_sum            'C14 H19 Co N2 O8.5'
_chemical_formula_weight         410.24
_chemical_name_systematic
;
Poly[aqua{μ₃-5-[(pyridin-2-ylmethyl)amino]isophthalato-
κ⁵N,N':O¹,O^1'^:O³}cobalt(II)]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.533(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0926(11)
_cell_length_b                   9.8735(10)
_cell_length_c                   17.4317(15)
_cell_measurement_reflns_used    6314
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.44
_cell_volume                     1708.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11993
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.8211
_exptl_absorpt_correction_T_min  0.8211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0446
_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)+(0.0407P)²+3.8921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                3809
_reflns_number_total             4259
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2477.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232904
_cod_database_fobs_code          2232904
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_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
C C1 0.8386(3) 0.5358(3) 0.59337(16) 0.0210(5) Uani d . 1 1
C C2 0.8790(3) 0.5330(3) 0.68135(17) 0.0225(5) Uani d . 1 1
H H2 0.8344 0.5858 0.7048 0.027 Uiso calc R 1 1
C C3 0.9868(3) 0.4503(3) 0.73445(16) 0.0217(5) Uani d . 1 1
C C4 1.0543(3) 0.3722(3) 0.70059(16) 0.0214(5) Uani d . 1 1
H H4 1.1273 0.3195 0.7364 0.026 Uiso calc R 1 1
C C5 1.0122(3) 0.3726(3) 0.61166(16) 0.0216(5) Uani d . 1 1
C C6 0.9043(3) 0.4529(3) 0.55925(17) 0.0231(5) Uani d . 1 1
H H6 0.8752 0.4514 0.5003 0.028 Uiso calc R 1 1
C C7 1.0840(3) 0.2913(3) 0.57301(17) 0.0232(5) Uani d . 1 1
C C8 1.0286(3) 0.4465(3) 0.82983(17) 0.0242(5) Uani d . 1 1
C C9 0.6291(3) 0.6616(3) 0.55952(19) 0.0291(6) Uani d . 1 1
H H9A 0.6685 0.7056 0.6151 0.035 Uiso calc R 1 1
H H9B 0.5806 0.5819 0.5630 0.035 Uiso calc R 1 1
C C10 0.5346(3) 0.7568(3) 0.49261(18) 0.0261(5) Uani d . 1 1
C C11 0.3962(3) 0.7546(3) 0.4660(2) 0.0375(7) Uani d . 1 1
H H11 0.3587 0.6926 0.4894 0.045 Uiso calc R 1 1
C C12 0.3154(3) 0.8459(4) 0.4045(3) 0.0453(9) Uani d . 1 1
H H12 0.2226 0.8456 0.3856 0.054 Uiso calc R 1 1
C C13 0.3740(3) 0.9382(4) 0.3709(2) 0.0419(8) Uani d . 1 1
H H13 0.3216 1.0010 0.3297 0.050 Uiso calc R 1 1
C C14 0.5124(3) 0.9341(3) 0.4002(2) 0.0333(6) Uani d . 1 1
H H14 0.5523 0.9954 0.3781 0.040 Uiso calc R 1 1
Co Co1 1.20146(4) 0.17514(4) 0.49770(2) 0.02074(11) Uani d . 1 1
N N1 0.7352(2) 0.6226(2) 0.53540(15) 0.0239(5) Uani d . 1 1
H H1N 0.6876 0.5862 0.4822 0.029 Uiso d R 1 1
N N2 0.5908(2) 0.8448(2) 0.45967(15) 0.0243(5) Uani d . 1 1
O O1 1.0210(2) 0.2537(2) 0.49556(13) 0.0298(4) Uani d . 1 1
O O2 1.2068(2) 0.2644(2) 0.61450(14) 0.0318(5) Uani d . 1 1
O O3 1.1274(2) 0.3701(2) 0.87308(12) 0.0270(4) Uani d . 1 1
O O4 0.9694(3) 0.5200(3) 0.86000(15) 0.0454(6) Uani d . 1 1
O O5 1.1716(2) -0.0155(2) 0.54116(15) 0.0337(5) Uani d . 1 1
H H5WA 1.1069 -0.0587 0.4995 0.040 Uiso d R 1 1
H H5W 1.1367 -0.0012 0.5799 0.040 Uiso d R 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'
Co Co 0.3494 0.9721 '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'
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
C2 C1 C6 . . 119.1(2)
C2 C1 N1 . . 123.6(2)
C6 C1 N1 . . 117.3(2)
C1 C2 C3 . . 119.9(2)
C1 C2 H2 . . 120.1
C3 C2 H2 . . 120.1
C4 C3 C2 . . 120.7(2)
C4 C3 C8 . . 119.9(2)
C2 C3 C8 . . 119.4(2)
C3 C4 C5 . . 119.6(2)
C3 C4 H4 . . 120.2
C5 C4 H4 . . 120.2
C6 C5 C4 . . 119.5(2)
C6 C5 C7 . . 119.3(2)
C4 C5 C7 . . 121.1(2)
C5 C6 C1 . . 121.1(2)
C5 C6 H6 . . 119.4
C1 C6 H6 . . 119.4
O2 C7 O1 . . 119.6(2)
O2 C7 C5 . . 121.1(2)
O1 C7 C5 . . 119.2(2)
O4 C8 O3 . . 125.3(3)
O4 C8 C3 . . 119.4(3)
O3 C8 C3 . . 115.3(2)
N1 C9 C10 . . 108.2(2)
N1 C9 H9A . . 110.1
C10 C9 H9A . . 110.1
N1 C9 H9B . . 110.1
C10 C9 H9B . . 110.1
H9A C9 H9B . . 108.4
N2 C10 C11 . . 121.6(3)
N2 C10 C9 . . 116.2(2)
C11 C10 C9 . . 122.2(3)
C12 C11 C10 . . 119.0(3)
C12 C11 H11 . . 120.5
C10 C11 H11 . . 120.5
C11 C12 C13 . . 119.4(3)
C11 C12 H12 . . 120.3
C13 C12 H12 . . 120.3
C14 C13 C12 . . 118.3(3)
C14 C13 H13 . . 120.8
C12 C13 H13 . . 120.8
N2 C14 C13 . . 122.3(3)
N2 C14 H14 . . 118.9
C13 C14 H14 . . 118.9
O3 Co1 N2 4_565 3_766 102.58(9)
O3 Co1 O5 4_565 . 97.84(9)
N2 Co1 O5 3_766 . 96.50(9)
O3 Co1 O1 4_565 . 97.79(8)
N2 Co1 O1 3_766 . 156.61(9)
O5 Co1 O1 . . 91.96(8)
O3 Co1 O2 4_565 . 157.69(8)
N2 Co1 O2 3_766 . 98.01(9)
O5 Co1 O2 . . 88.21(9)
O1 Co1 O2 . . 60.40(8)
O3 Co1 N1 4_565 3_766 86.81(8)
N2 Co1 N1 3_766 3_766 75.91(9)
O5 Co1 N1 . 3_766 171.88(9)
O1 Co1 N1 . 3_766 94.02(8)
O2 Co1 N1 . 3_766 89.96(8)
C1 N1 C9 . . 116.7(2)
C1 N1 Co1 . 3_766 117.72(17)
C9 N1 Co1 . 3_766 102.74(17)
C1 N1 H1N . . 113.6
C9 N1 H1N . . 102.8
Co1 N1 H1N 3_766 . 101.1
C10 N2 C14 . . 119.4(3)
C10 N2 Co1 . 3_766 115.93(18)
C14 N2 Co1 . 3_766 124.6(2)
C7 O1 Co1 . . 91.19(17)
C7 O2 Co1 . . 88.71(16)
C8 O3 Co1 . 4_566 127.34(17)
Co1 O5 H5WA . . 110.0
Co1 O5 H5W . . 108.0
H5WA O5 H5W . . 103.0
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 C2 . 1.393(4) ?
C1 C6 . 1.394(4) ?
C1 N1 . 1.427(3) ?
C2 C3 . 1.402(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.377(4) ?
C3 C8 . 1.514(3) ?
C4 C5 . 1.405(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.385(4) ?
C5 C7 . 1.488(3) ?
C6 H6 . 0.9300 ?
C7 O2 . 1.252(4) ?
C7 O1 . 1.267(3) ?
C8 O4 . 1.242(3) ?
C8 O3 . 1.265(3) ?
C9 N1 . 1.468(3) ?
C9 C10 . 1.500(4) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 N2 . 1.339(4) ?
C10 C11 . 1.391(4) ?
C11 C12 . 1.381(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.392(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.384(5) ?
C13 H13 . 0.9300 ?
C14 N2 . 1.343(4) ?
C14 H14 . 0.9300 ?
Co1 O3 4_565 1.9999(19) y
Co1 N2 3_766 2.090(2) y
Co1 O5 . 2.110(2) y
Co1 O1 . 2.132(2) y
Co1 O2 . 2.195(2) y
Co1 N1 3_766 2.275(2) y
N1 Co1 3_766 2.275(2) ?
N1 H1N . 0.9118 ?
N2 Co1 3_766 2.090(2) ?
O3 Co1 4_566 1.9999(19) ?
O5 H5WA . 0.8710 ?
O5 H5W . 0.9279 ?
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 H5WA O4 4_565 0.87 2.25 2.946(3) 136.5
O5 H5WA O1 3_756 0.87 2.42 3.047(3) 129.8
O5 H5W O4 2_746 0.93 1.90 2.819(3) 168.3
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
C6 C1 C2 C3 . . 1.8(4)
N1 C1 C2 C3 . . -176.3(2)
C1 C2 C3 C4 . . 0.4(4)
C1 C2 C3 C8 . . -179.2(2)
C2 C3 C4 C5 . . -1.7(4)
C8 C3 C4 C5 . . 177.9(2)
C3 C4 C5 C6 . . 0.7(4)
C3 C4 C5 C7 . . 179.0(2)
C4 C5 C6 C1 . . 1.6(4)
C7 C5 C6 C1 . . -176.7(2)
C2 C1 C6 C5 . . -2.8(4)
N1 C1 C6 C5 . . 175.4(2)
C6 C5 C7 O2 . . 149.9(3)
C4 C5 C7 O2 . . -28.4(4)
C6 C5 C7 O1 . . -27.1(4)
C4 C5 C7 O1 . . 154.7(3)
C4 C3 C8 O4 . . 178.1(3)
C2 C3 C8 O4 . . -2.3(4)
C4 C3 C8 O3 . . 0.9(4)
C2 C3 C8 O3 . . -179.5(2)
N1 C9 C10 N2 . . -37.2(4)
N1 C9 C10 C11 . . 142.9(3)
N2 C10 C11 C12 . . -0.3(5)
C9 C10 C11 C12 . . 179.6(3)
C10 C11 C12 C13 . . -0.4(6)
C11 C12 C13 C14 . . 0.5(6)
C12 C13 C14 N2 . . -0.1(5)
C2 C1 N1 C9 . . -28.5(4)
C6 C1 N1 C9 . . 153.4(3)
C2 C1 N1 Co1 . 3_766 94.4(3)
C6 C1 N1 Co1 . 3_766 -83.8(3)
C10 C9 N1 C1 . . 177.6(2)
C10 C9 N1 Co1 . 3_766 47.3(3)
C11 C10 N2 C14 . . 0.7(4)
C9 C10 N2 C14 . . -179.2(3)
C11 C10 N2 Co1 . 3_766 -176.5(2)
C9 C10 N2 Co1 . 3_766 3.6(3)
C13 C14 N2 C10 . . -0.5(5)
C13 C14 N2 Co1 . 3_766 176.4(3)
O2 C7 O1 Co1 . . -3.4(3)
C5 C7 O1 Co1 . . 173.6(2)
O3 Co1 O1 C7 4_565 . -173.06(16)
N2 Co1 O1 C7 3_766 . -22.6(3)
O5 Co1 O1 C7 . . 88.75(17)
O2 Co1 O1 C7 . . 1.93(15)
N1 Co1 O1 C7 3_766 . -85.74(17)
O1 C7 O2 Co1 . . 3.3(3)
C5 C7 O2 Co1 . . -173.6(2)
O3 Co1 O2 C7 4_565 . 11.2(3)
N2 Co1 O2 C7 3_766 . 168.46(17)
O5 Co1 O2 C7 . . -95.23(17)
O1 Co1 O2 C7 . . -1.95(16)
N1 Co1 O2 C7 3_766 . 92.69(17)
O4 C8 O3 Co1 . 4_566 9.0(4)
C3 C8 O3 Co1 . 4_566 -174.00(17)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.033 0.750 240 70 ' '
2 0.500 -0.019 0.250 240 70 ' '
