#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/69/1516939.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_1516939
loop_
_publ_author_name
'Wang, Yan'
'Liu, Zhiqing'
'Zhou, Juhong'
'Wang, Tao'
'Wang, Suna'
'Liu, Guangxiang'
'Wang, Xiaoxiao'
'Gao, Ya'
'Xu, Jing'
_publ_section_title
;
 A series of transition coordination polymers assembled by asymmetric
 dicarboxylic acid and flexible bridging ligand: Structural diversities,
 topologies and properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              169
_journal_page_last               178
_journal_volume                  400
_journal_year                    2013
_chemical_formula_sum            'C15 H18 Co N3 O7'
_chemical_formula_weight         411.25
_chemical_name_systematic
; 
 {[Co(hpht)(ptmb)0.5(H2O)2]-H2O} 
;
_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
_cell_angle_alpha                91.3920(10)
_cell_angle_beta                 104.4280(10)
_cell_angle_gamma                114.077(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3540(8)
_cell_length_b                   9.9055(9)
_cell_length_c                   11.9259(12)
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.68
_cell_volume                     863.70(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4460
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.8599
_exptl_absorpt_correction_T_min  0.8194
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2979
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0341
_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)+(0.0534P)²+0.2746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                2454
_reflns_number_total             2979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-400-169-178-3.cif
_cod_data_source_block           3
_cod_database_code               1516939
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.5000 0.0000 0.0000 0.02369(15) Uani 1 2 d S
Co2 Co 1.0000 0.5000 0.0000 0.02472(16) Uani 1 2 d S
N1 N 0.5630(3) 0.1974(3) 0.3382(2) 0.0399(6) Uani 1 1 d .
N2 N 0.5919(4) 0.0773(3) 0.3727(2) 0.0496(7) Uani 1 1 d .
N3 N 0.5187(3) 0.0620(2) 0.17717(19) 0.0335(5) Uani 1 1 d .
O1 O 1.0436(2) 0.34288(18) 0.10256(17) 0.0317(4) Uani 1 1 d .
O2 O 0.7795(2) 0.14461(18) 0.02538(16) 0.0292(4) Uani 1 1 d .
O3 O 0.5374(2) -0.18888(19) 0.04963(17) 0.0327(4) Uani 1 1 d .
O4 O 0.6480(3) -0.3476(2) 0.1177(2) 0.0453(6) Uani 1 1 d .
O1W O 1.1614(3) 0.6735(2) 0.14588(18) 0.0350(5) Uani 1 1 d D
O2W O 0.7705(3) 0.4583(2) 0.05401(19) 0.0372(5) Uani 1 1 d D
O3W O 0.4015(3) 0.5444(3) 0.2508(2) 0.0704(8) Uani 1 1 d D
H3WA H 0.2986 0.4799 0.2083 0.085 Uiso 1 1 d RD
H3WB H 0.4716 0.5733 0.2069 0.085 Uiso 1 1 d RD
C1 C 0.9837(3) 0.1371(3) 0.2053(2) 0.0265(6) Uani 1 1 d .
C2 C 0.9585(3) -0.0121(3) 0.1915(2) 0.0281(6) Uani 1 1 d .
C3 C 1.0315(4) -0.0663(3) 0.2884(3) 0.0407(7) Uani 1 1 d .
H3 H 1.0200 -0.1636 0.2798 0.049 Uiso 1 1 calc R
C4 C 1.1199(4) 0.0196(4) 0.3962(3) 0.0515(9) Uani 1 1 d .
H4 H 1.1673 -0.0194 0.4594 0.062 Uiso 1 1 calc R
C5 C 1.1379(4) 0.1654(4) 0.4100(3) 0.0476(8) Uani 1 1 d .
H5 H 1.1933 0.2233 0.4833 0.057 Uiso 1 1 calc R
C6 C 1.0733(4) 0.2234(3) 0.3149(3) 0.0360(7) Uani 1 1 d .
H6 H 1.0898 0.3222 0.3240 0.043 Uiso 1 1 calc R
C7 C 0.9283(3) 0.2120(3) 0.1043(2) 0.0255(5) Uani 1 1 d .
C8 C 0.8585(3) -0.1178(3) 0.0777(2) 0.0289(6) Uani 1 1 d .
H8A H 0.9269 -0.1729 0.0651 0.035 Uiso 1 1 calc R
H8B H 0.8478 -0.0613 0.0131 0.035 Uiso 1 1 calc R
C9 C 0.6687(3) -0.2263(3) 0.0818(2) 0.0276(6) Uani 1 1 d .
C10 C 0.8100(4) 0.4184(3) 0.4648(3) 0.0406(7) Uani 1 1 d .
C11 C 0.8968(4) 0.5198(4) 0.3972(3) 0.0482(8) Uani 1 1 d .
H11 H 0.8280 0.5337 0.3280 0.058 Uiso 1 1 calc R
C12 C 0.9151(5) 0.3995(4) 0.5681(3) 0.0462(8) Uani 1 1 d .
H12 H 0.8584 0.3320 0.6143 0.055 Uiso 1 1 calc R
C13 C 0.6065(4) 0.3250(4) 0.4242(3) 0.0493(8) Uani 1 1 d .
H13A H 0.5623 0.2891 0.4906 0.059 Uiso 1 1 calc R
H13B H 0.5459 0.3853 0.3891 0.059 Uiso 1 1 calc R
C14 C 0.5625(4) -0.0002(3) 0.2730(3) 0.0430(7) Uani 1 1 d .
H14 H 0.5710 -0.0907 0.2686 0.052 Uiso 1 1 calc R
C15 C 0.5211(4) 0.1862(3) 0.2225(2) 0.0396(7) Uani 1 1 d .
H15 H 0.4967 0.2559 0.1793 0.047 Uiso 1 1 calc R
H1WA H 1.210(5) 0.750(3) 0.114(4) 0.096(16) Uiso 1 1 d D
H2WA H 0.736(4) 0.525(3) 0.065(3) 0.057(11) Uiso 1 1 d D
H1WB H 1.245(3) 0.653(4) 0.187(3) 0.052(10) Uiso 1 1 d D
H2WB H 0.678(3) 0.380(2) 0.017(3) 0.053(10) Uiso 1 1 d D
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_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Co1 O3 180.0 . 2_655
O3 Co1 O2 97.06(7) . .
O3 Co1 O2 82.94(7) 2_655 .
O3 Co1 O2 82.94(7) . 2_655
O3 Co1 O2 97.06(7) 2_655 2_655
O2 Co1 O2 180.0 . 2_655
O3 Co1 N3 88.84(8) . .
O3 Co1 N3 91.16(8) 2_655 .
O2 Co1 N3 91.41(8) . .
O2 Co1 N3 88.59(8) 2_655 .
O3 Co1 N3 91.16(8) . 2_655
O3 Co1 N3 88.84(8) 2_655 2_655
O2 Co1 N3 88.59(8) . 2_655
O2 Co1 N3 91.41(8) 2_655 2_655
N3 Co1 N3 179.999(1) . 2_655
O2W Co2 O2W 180.0 . 2_765
O2W Co2 O1 91.85(8) . 2_765
O2W Co2 O1 88.15(8) 2_765 2_765
O2W Co2 O1 88.15(8) . .
O2W Co2 O1 91.85(8) 2_765 .
O1 Co2 O1 180.00(10) 2_765 .
O2W Co2 O1W 90.02(8) . 2_765
O2W Co2 O1W 89.98(8) 2_765 2_765
O1 Co2 O1W 90.11(8) 2_765 2_765
O1 Co2 O1W 89.89(8) . 2_765
O2W Co2 O1W 89.98(8) . .
O2W Co2 O1W 90.02(8) 2_765 .
O1 Co2 O1W 89.89(8) 2_765 .
O1 Co2 O1W 90.11(8) . .
O1W Co2 O1W 180.0 2_765 .
C15 N1 N2 109.4(2) . .
C15 N1 C13 129.0(3) . .
N2 N1 C13 120.8(3) . .
C14 N2 N1 102.7(2) . .
C15 N3 C14 102.6(2) . .
C15 N3 Co1 127.40(19) . .
C14 N3 Co1 129.1(2) . .
C7 O1 Co2 127.26(16) . .
C7 O2 Co1 141.98(16) . .
C9 O3 Co1 138.01(16) . .
Co2 O1W H1WA 104(3) . .
Co2 O1W H1WB 109(2) . .
H1WA O1W H1WB 109(4) . .
Co2 O2W H2WA 123(2) . .
Co2 O2W H2WB 113(2) . .
H2WA O2W H2WB 109(3) . .
H3WA O3W H3WB 107.0 . .
C6 C1 C2 119.5(2) . .
C6 C1 C7 117.8(2) . .
C2 C1 C7 122.6(2) . .
C3 C2 C1 118.1(3) . .
C3 C2 C8 117.7(2) . .
C1 C2 C8 124.2(2) . .
C4 C3 C2 122.1(3) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 C4 C5 119.4(3) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 119.7(3) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C1 121.2(3) . .
C5 C6 H6 119.4 . .
C1 C6 H6 119.4 . .
O2 C7 O1 123.3(2) . .
O2 C7 C1 121.1(2) . .
O1 C7 C1 115.5(2) . .
C2 C8 C9 109.7(2) . .
C2 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
C2 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
O4 C9 O3 122.3(2) . .
O4 C9 C8 118.9(2) . .
O3 C9 C8 118.7(2) . .
C11 C10 C12 118.9(3) . .
C11 C10 C13 120.6(3) . .
C12 C10 C13 120.5(3) . .
C12 C11 C10 120.5(3) 2_766 .
C12 C11 H11 119.7 2_766 .
C10 C11 H11 119.7 . .
C11 C12 C10 120.6(3) 2_766 .
C11 C12 H12 119.7 2_766 .
C10 C12 H12 119.7 . .
N1 C13 C10 109.9(2) . .
N1 C13 H13A 109.7 . .
C10 C13 H13A 109.7 . .
N1 C13 H13B 109.7 . .
C10 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
N2 C14 N3 114.7(3) . .
N2 C14 H14 122.6 . .
N3 C14 H14 122.6 . .
N3 C15 N1 110.6(3) . .
N3 C15 H15 124.7 . .
N1 C15 H15 124.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.0947(17) .
Co1 O3 2.0947(17) 2_655
Co1 O2 2.1196(16) .
Co1 O2 2.1196(16) 2_655
Co1 N3 2.135(2) .
Co1 N3 2.135(2) 2_655
Co2 O2W 2.0598(19) .
Co2 O2W 2.0598(19) 2_765
Co2 O1 2.0938(17) 2_765
Co2 O1 2.0938(17) .
Co2 O1W 2.143(2) 2_765
Co2 O1W 2.143(2) .
N1 C15 1.326(4) .
N1 N2 1.361(4) .
N1 C13 1.469(4) .
N2 C14 1.310(4) .
N3 C15 1.322(4) .
N3 C14 1.353(4) .
O1 C7 1.265(3) .
O2 C7 1.260(3) .
O3 C9 1.271(3) .
O4 C9 1.245(3) .
O1W H1WA 0.846(10) .
O1W H1WB 0.851(10) .
O2W H2WA 0.843(10) .
O2W H2WB 0.847(10) .
O3W H3WA 0.8501 .
O3W H3WB 0.8500 .
C1 C6 1.392(4) .
C1 C2 1.405(4) .
C1 C7 1.504(3) .
C2 C3 1.394(4) .
C2 C8 1.513(4) .
C3 C4 1.371(5) .
C3 H3 0.9300 .
C4 C5 1.391(5) .
C4 H4 0.9300 .
C5 C6 1.373(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C8 C9 1.524(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C10 C11 1.386(4) .
C10 C12 1.389(4) .
C10 C13 1.506(4) .
C11 C12 1.384(5) 2_766
C11 H11 0.9300 .
C12 C11 1.384(5) 2_766
C12 H12 0.9300 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14 0.9300 .
C15 H15 0.9300 .
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_4
C15 N1 N2 C14 -0.7(3) . .
C13 N1 N2 C14 -171.5(3) . .
O3 Co1 N3 C15 174.4(2) . .
O3 Co1 N3 C15 -5.6(2) 2_655 .
O2 Co1 N3 C15 77.4(2) . .
O2 Co1 N3 C15 -102.6(2) 2_655 .
N3 Co1 N3 C15 27(16) 2_655 .
O3 Co1 N3 C14 7.2(2) . .
O3 Co1 N3 C14 -172.8(2) 2_655 .
O2 Co1 N3 C14 -89.8(2) . .
O2 Co1 N3 C14 90.2(2) 2_655 .
N3 Co1 N3 C14 -140(16) 2_655 .
O2W Co2 O1 C7 49.3(2) . .
O2W Co2 O1 C7 -130.7(2) 2_765 .
O1 Co2 O1 C7 98(54) 2_765 .
O1W Co2 O1 C7 -40.7(2) 2_765 .
O1W Co2 O1 C7 139.3(2) . .
O3 Co1 O2 C7 -68.4(3) . .
O3 Co1 O2 C7 111.6(3) 2_655 .
O2 Co1 O2 C7 22(14) 2_655 .
N3 Co1 O2 C7 20.6(3) . .
N3 Co1 O2 C7 -159.4(3) 2_655 .
O3 Co1 O3 C9 131(15) 2_655 .
O2 Co1 O3 C9 -2.4(3) . .
O2 Co1 O3 C9 177.6(3) 2_655 .
N3 Co1 O3 C9 -93.7(3) . .
N3 Co1 O3 C9 86.3(3) 2_655 .
C6 C1 C2 C3 -2.5(4) . .
C7 C1 C2 C3 173.4(2) . .
C6 C1 C2 C8 178.1(2) . .
C7 C1 C2 C8 -6.0(4) . .
C1 C2 C3 C4 2.5(4) . .
C8 C2 C3 C4 -178.1(3) . .
C2 C3 C4 C5 0.0(5) . .
C3 C4 C5 C6 -2.5(5) . .
C4 C5 C6 C1 2.4(5) . .
C2 C1 C6 C5 0.1(4) . .
C7 C1 C6 C5 -176.0(3) . .
Co1 O2 C7 O1 -140.9(2) . .
Co1 O2 C7 C1 41.8(4) . .
Co2 O1 C7 O2 16.3(4) . .
Co2 O1 C7 C1 -166.25(17) . .
C6 C1 C7 O2 -142.3(3) . .
C2 C1 C7 O2 41.7(4) . .
C6 C1 C7 O1 40.2(3) . .
C2 C1 C7 O1 -135.8(3) . .
C3 C2 C8 C9 76.9(3) . .
C1 C2 C8 C9 -103.7(3) . .
Co1 O3 C9 O4 172.5(2) . .
Co1 O3 C9 C8 -6.7(4) . .
C2 C8 C9 O4 -91.2(3) . .
C2 C8 C9 O3 88.1(3) . .
C12 C10 C11 C12 0.2(5) . 2_766
C13 C10 C11 C12 -176.9(3) . 2_766
C11 C10 C12 C11 -0.2(5) . 2_766
C13 C10 C12 C11 176.9(3) . 2_766
C15 N1 C13 C10 -92.7(4) . .
N2 N1 C13 C10 76.0(3) . .
C11 C10 C13 N1 80.1(4) . .
C12 C10 C13 N1 -96.9(3) . .
N1 N2 C14 N3 0.6(4) . .
C15 N3 C14 N2 -0.3(4) . .
Co1 N3 C14 N2 169.3(2) . .
C14 N3 C15 N1 -0.2(3) . .
Co1 N3 C15 N1 -170.04(18) . .
N2 N1 C15 N3 0.6(3) . .
C13 N1 C15 N3 170.3(3) . .
