#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:07:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180412 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208105.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_7208105
loop_
_publ_author_name
'Zhao, Fanghua'
'Jing, Shuai'
'Che, Yunxia'
'Zheng, Jimin'
_publ_section_title
;
 Metal--ligand ratio-controlled assembly of two pairs of Co(ii) complexes:
 syntheses, structures and magnetic properties
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4478
_journal_paper_doi               10.1039/c2ce25272d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C13 H12 Co N3 O4'
_chemical_formula_weight         333.19
_chemical_name_systematic
;
?
;
_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                 91.7540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0663(5)
_cell_length_b                   7.6170(3)
_cell_length_c                   16.0392(7)
_cell_measurement_reflns_used    5235
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.96
_cell_volume                     1351.34(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6460
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.7825
_exptl_absorpt_correction_T_min  0.7825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0291
_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)+(0.0566P)²+1.2514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                2127
_reflns_number_total             2361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25272d.txt
_cod_data_source_block           2#
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7208105
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_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
C1 C 0.6761(2) 0.2692(3) 0.14128(13) 0.0240(5) Uani 1 1 d U
C2 C 0.64808(19) 0.4443(3) 0.10377(13) 0.0208(4) Uani 1 1 d U
C3 C 0.60578(19) 0.5800(3) 0.15289(13) 0.0217(4) Uani 1 1 d U
H3 H 0.5979 0.5634 0.2099 0.026 Uiso 1 1 calc R
C4 C 0.57538(19) 0.7402(3) 0.11687(12) 0.0203(4) Uani 1 1 d U
C5 C 0.59102(19) 0.7679(3) 0.03277(13) 0.0220(4) Uani 1 1 d U
H5 H 0.5726 0.8766 0.0092 0.026 Uiso 1 1 calc R
C6 C 0.63449(19) 0.6327(3) -0.01672(13) 0.0206(4) Uani 1 1 d U
C7 C 0.66151(19) 0.4708(3) 0.01877(14) 0.0212(5) Uani 1 1 d U
H7 H 0.6887 0.3797 -0.0144 0.025 Uiso 1 1 calc R
C8 C 0.64650(19) 0.6608(3) -0.10918(13) 0.0234(5) Uani 1 1 d U
C9 C 0.8812(3) -0.2928(4) 0.24186(17) 0.0475(7) Uani 1 1 d U
H9 H 0.8559 -0.3329 0.2932 0.057 Uiso 1 1 calc R
C10 C 0.9721(3) -0.3614(5) 0.1985(2) 0.0672(10) Uani 1 1 d U
H10 H 1.0210 -0.4557 0.2143 0.081 Uiso 1 1 calc R
C11 C 0.8926(2) -0.1444(4) 0.12907(16) 0.0413(6) Uani 1 1 d U
H11 H 0.8771 -0.0626 0.0870 0.050 Uiso 1 1 calc R
C12 C 1.0637(3) -0.2942(7) 0.0595(2) 0.0795(12) Uani 1 1 d U
H12A H 1.1358 -0.3512 0.0823 0.095 Uiso 1 1 calc R
H12B H 1.0875 -0.1811 0.0375 0.095 Uiso 1 1 calc R
C13 C 1.0111(4) -0.4052(6) -0.0112(2) 0.0806(14) Uani 1 1 d U
H13A H 0.9352 -0.3533 -0.0305 0.097 Uiso 1 1 calc R
H13B H 1.0659 -0.4016 -0.0573 0.097 Uiso 1 1 calc R
Co1 Co 0.68702(3) -0.01034(4) 0.229913(17) 0.02218(13) Uani 1 1 d .
N1 N 0.83221(18) -0.1547(3) 0.19821(12) 0.0300(4) Uani 1 1 d U
N2 N 0.9786(2) -0.2660(4) 0.12700(15) 0.0575(7) Uani 1 1 d U
N3 N 0.53466(17) 0.8789(2) 0.17004(11) 0.0231(4) Uani 1 1 d U
H3A H 0.5196 0.9812 0.1496 0.028 Uiso 1 1 calc R
H3B H 0.5254 0.8595 0.2223 0.028 Uiso 1 1 calc R
O1 O 0.70788(17) 0.1446(2) 0.09723(11) 0.0365(4) Uani 1 1 d U
O2 O 0.66469(15) 0.2492(2) 0.22009(9) 0.0291(4) Uani 1 1 d U
O3 O 0.68916(17) 0.5301(2) -0.14869(10) 0.0307(4) Uani 1 1 d U
O4 O 0.61592(17) 0.8009(2) -0.14168(10) 0.0381(4) Uani 1 1 d U
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
O1 C1 O2 120.5(2) . .
O1 C1 C2 120.87(19) . .
O2 C1 C2 118.57(19) . .
C3 C2 C7 119.7(2) . .
C3 C2 C1 120.38(19) . .
C7 C2 C1 119.89(19) . .
C4 C3 C2 120.00(19) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 120.34(19) . .
C5 C4 N3 121.15(19) . .
C3 C4 N3 118.40(18) . .
C4 C5 C6 119.89(19) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C7 C6 C5 119.79(19) . .
C7 C6 C8 120.37(19) . .
C5 C6 C8 119.79(19) . .
C6 C7 C2 120.2(2) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
O4 C8 O3 124.5(2) . .
O4 C8 C6 120.56(19) . .
O3 C8 C6 114.93(19) . .
C10 C9 N1 108.9(3) . .
C10 C9 H9 125.5 . .
N1 C9 H9 125.5 . .
C9 C10 N2 106.7(3) . .
C9 C10 H10 126.6 . .
N2 C10 H10 126.6 . .
N1 C11 N2 111.2(2) . .
N1 C11 H11 124.4 . .
N2 C11 H11 124.4 . .
N2 C12 C13 113.1(3) . .
N2 C12 H12A 109.0 . .
C13 C12 H12A 109.0 . .
N2 C12 H12B 109.0 . .
C13 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C13 C13 C12 114.6(4) 3_745 .
C13 C13 H13A 108.6 3_745 .
C12 C13 H13A 108.6 . .
C13 C13 H13B 108.6 3_745 .
C12 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
O3 Co1 O2 98.78(7) 4_566 .
O3 Co1 N1 102.89(8) 4_566 .
O2 Co1 N1 127.94(8) . .
O3 Co1 N3 114.31(7) 4_566 1_545
O2 Co1 N3 105.47(7) . 1_545
N1 Co1 N3 107.47(7) . 1_545
C11 N1 C9 105.9(2) . .
C11 N1 Co1 127.37(17) . .
C9 N1 Co1 126.50(17) . .
C11 N2 C10 107.1(2) . .
C11 N2 C12 126.5(3) . .
C10 N2 C12 126.4(3) . .
C4 N3 Co1 107.79(13) . 1_565
C4 N3 H3A 120.0 . .
Co1 N3 H3A 87.3 1_565 .
C4 N3 H3B 120.0 . .
Co1 N3 H3B 75.0 1_565 .
H3A N3 H3B 120.0 . .
C1 O2 Co1 100.35(13) . .
C8 O3 Co1 124.11(15) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.241(3) .
C1 O2 1.283(3) .
C1 C2 1.492(3) .
C2 C3 1.390(3) .
C2 C7 1.391(3) .
C3 C4 1.387(3) .
C3 H3 0.9300 .
C4 C5 1.382(3) .
C4 N3 1.439(3) .
C5 C6 1.395(3) .
C5 H5 0.9300 .
C6 C7 1.387(3) .
C6 C8 1.508(3) .
C7 H7 0.9300 .
C8 O4 1.230(3) .
C8 O3 1.279(3) .
C9 C10 1.346(4) .
C9 N1 1.366(3) .
C9 H9 0.9300 .
C10 N2 1.361(4) .
C10 H10 0.9300 .
C11 N1 1.314(3) .
C11 N2 1.329(4) .
C11 H11 0.9300 .
C12 N2 1.473(4) .
C12 C13 1.517(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C13 1.511(10) 3_745
C13 H13A 0.9700 .
C13 H13B 0.9700 .
Co1 O3 1.9524(16) 4_566
Co1 O2 1.9978(16) .
Co1 N1 2.0249(19) .
Co1 N3 2.0923(19) 1_545
N3 Co1 2.0923(19) 1_565
N3 H3A 0.8600 .
N3 H3B 0.8600 .
O3 Co1 1.9524(16) 4_565
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3B O2 0.86 2.47 3.031(2) 123.5 2_655
N3 H3A O4 0.86 2.24 2.981(2) 144.6 3_675
N3 H3A O1 0.86 2.59 3.045(3) 114.3 1_565
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
O1 C1 C2 C3 176.3(2) . .
O2 C1 C2 C3 -2.7(3) . .
O1 C1 C2 C7 -2.2(3) . .
O2 C1 C2 C7 178.9(2) . .
C7 C2 C3 C4 1.0(3) . .
C1 C2 C3 C4 -177.41(19) . .
C2 C3 C4 C5 -2.3(3) . .
C2 C3 C4 N3 -178.54(19) . .
C3 C4 C5 C6 1.8(3) . .
N3 C4 C5 C6 177.84(19) . .
C4 C5 C6 C7 0.2(3) . .
C4 C5 C6 C8 177.42(19) . .
C5 C6 C7 C2 -1.5(3) . .
C8 C6 C7 C2 -178.74(19) . .
C3 C2 C7 C6 0.9(3) . .
C1 C2 C7 C6 179.34(19) . .
C7 C6 C8 O4 175.7(2) . .
C5 C6 C8 O4 -1.5(3) . .
C7 C6 C8 O3 -4.0(3) . .
C5 C6 C8 O3 178.8(2) . .
N1 C9 C10 N2 -0.6(4) . .
N2 C12 C13 C13 -68.1(5) . 3_745
N2 C11 N1 C9 -1.1(3) . .
N2 C11 N1 Co1 -176.4(2) . .
C10 C9 N1 C11 1.0(4) . .
C10 C9 N1 Co1 176.3(2) . .
O3 Co1 N1 C11 -158.3(2) 4_566 .
O2 Co1 N1 C11 -46.1(3) . .
N3 Co1 N1 C11 80.7(2) 1_545 .
O3 Co1 N1 C9 27.4(2) 4_566 .
O2 Co1 N1 C9 139.6(2) . .
N3 Co1 N1 C9 -93.6(2) 1_545 .
N1 C11 N2 C10 0.8(4) . .
N1 C11 N2 C12 179.9(3) . .
C9 C10 N2 C11 -0.1(4) . .
C9 C10 N2 C12 -179.2(4) . .
C13 C12 N2 C11 -83.4(5) . .
C13 C12 N2 C10 95.5(4) . .
C5 C4 N3 Co1 -97.4(2) . 1_565
C3 C4 N3 Co1 78.7(2) . 1_565
O1 C1 O2 Co1 -7.5(2) . .
C2 C1 O2 Co1 171.37(16) . .
O3 Co1 O2 C1 173.32(14) 4_566 .
N1 Co1 O2 C1 59.32(16) . .
N3 Co1 O2 C1 -68.32(14) 1_545 .
O4 C8 O3 Co1 -11.6(3) . 4_565
C6 C8 O3 Co1 168.05(14) . 4_565
