#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179554 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502348.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_4502348
loop_
_publ_author_name
'Huang, Fu-Ping'
'Tian, Jin-Lei'
'Gu, Wen'
'Liu, Xin'
'Yan, Shi-Ping'
'Liao, Dai-Zheng'
'Cheng, Peng'
_publ_section_title
;
 Co(II) Coordination Polymers: Positional Isomeric Effect, Structural and
 Magnetic Diversification
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1145
_journal_paper_doi               10.1021/cg901014r
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C20 H14 Co N6 O7'
_chemical_formula_weight         509.30
_chemical_name_systematic
; 
 ? 
;
_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                104.04(3)
_cell_angle_beta                 100.69(3)
_cell_angle_gamma                107.10(3)
_cell_formula_units_Z            2
_cell_length_a                   10.018(2)
_cell_length_b                   10.386(2)
_cell_length_c                   10.667(2)
_cell_measurement_temperature    293(2)
_cell_volume                     988.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8503
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3661
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0630
_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)+(0.0470P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                3055
_reflns_number_total             3661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901014r_si_008.cif
_cod_data_source_block           aa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        988.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502348
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
C1 C 0.3189(5) 0.3309(6) 0.5437(5) 0.0251(11) Uani 1 1 d .
C2 C 0.1861(5) 0.2592(5) 0.5807(5) 0.0229(11) Uani 1 1 d .
C3 C 0.0616(6) 0.2923(6) 0.5537(6) 0.0276(12) Uani 1 1 d .
H3A H 0.0620 0.3642 0.5160 0.033 Uiso 1 1 calc R
C4 C -0.0616(6) 0.2213(6) 0.5816(5) 0.0282(12) Uani 1 1 d .
C5 C -0.1958(5) 0.2614(7) 0.5519(5) 0.0316(14) Uani 1 1 d .
C6 C -0.0635(6) 0.1172(6) 0.6408(5) 0.0290(12) Uani 1 1 d .
H6A H -0.1477 0.0674 0.6585 0.035 Uiso 1 1 calc R
C7 C 0.0605(6) 0.0882(6) 0.6730(5) 0.0262(12) Uani 1 1 d .
C8 C 0.1862(6) 0.1554(6) 0.6428(5) 0.0250(11) Uani 1 1 d .
H8A H 0.2685 0.1320 0.6635 0.030 Uiso 1 1 calc R
C9 C 0.6221(7) 0.4648(7) 0.8367(6) 0.0380(14) Uani 1 1 d .
H9A H 0.5235 0.4104 0.8060 0.046 Uiso 1 1 calc R
C10 C 0.6850(7) 0.5231(7) 0.9723(7) 0.0435(16) Uani 1 1 d .
H10A H 0.6290 0.5114 1.0319 0.052 Uiso 1 1 calc R
C11 C 0.8315(7) 0.5990(7) 1.0196(6) 0.0397(15) Uani 1 1 d .
H11A H 0.8768 0.6366 1.1115 0.048 Uiso 1 1 calc R
C12 C 0.9096(6) 0.6184(6) 0.9285(6) 0.0326(13) Uani 1 1 d .
C13 C 0.8361(6) 0.5611(6) 0.7926(6) 0.0327(13) Uani 1 1 d .
H13A H 0.8880 0.5787 0.7309 0.039 Uiso 1 1 calc R
C14 C 1.0673(6) 0.6901(7) 0.9653(6) 0.0340(13) Uani 1 1 d .
C15 C 1.2790(6) 0.7544(6) 0.9459(6) 0.0331(13) Uani 1 1 d .
C16 C 1.4015(6) 0.7721(6) 0.8897(6) 0.0296(12) Uani 1 1 d .
C17 C 1.3697(6) 0.7110(6) 0.7518(6) 0.0320(13) Uani 1 1 d .
H17A H 1.2727 0.6612 0.7040 0.038 Uiso 1 1 calc R
C18 C 1.5460(6) 0.8423(7) 0.9623(6) 0.0381(14) Uani 1 1 d .
H18A H 1.5726 0.8840 1.0551 0.046 Uiso 1 1 calc R
C19 C 1.6482(6) 0.8482(7) 0.8931(6) 0.0402(15) Uani 1 1 d .
H19A H 1.7462 0.8938 0.9393 0.048 Uiso 1 1 calc R
C20 C 1.6075(6) 0.7875(6) 0.7559(6) 0.0351(14) Uani 1 1 d .
H20A H 1.6793 0.7942 0.7111 0.042 Uiso 1 1 calc R
Co1 Co 0.61335(7) 0.38001(8) 0.52969(8) 0.0243(2) Uani 1 1 d .
N1 N 0.0623(6) -0.0178(5) 0.7419(5) 0.0378(12) Uani 1 1 d .
N2 N 0.6965(5) 0.4829(5) 0.7463(5) 0.0300(11) Uani 1 1 d .
N3 N 1.1428(5) 0.6795(5) 0.8742(5) 0.0329(11) Uani 1 1 d .
N4 N 1.1475(5) 0.7685(6) 1.0893(5) 0.0415(13) Uani 1 1 d .
N5 N 1.2827(5) 0.8090(6) 1.0749(5) 0.0385(12) Uani 1 1 d .
N6 N 1.4676(5) 0.7187(5) 0.6838(5) 0.0315(11) Uani 1 1 d .
O1 O 0.4206(4) 0.2848(4) 0.5595(4) 0.0344(10) Uani 1 1 d .
O2 O 0.3194(5) 0.4287(4) 0.4967(5) 0.0424(11) Uani 1 1 d .
O3 O -0.1788(4) 0.3760(4) 0.5288(4) 0.0336(9) Uani 1 1 d .
O4 O -0.3162(4) 0.1805(5) 0.5508(5) 0.0493(12) Uani 1 1 d .
O5 O -0.0491(6) -0.0819(6) 0.7618(6) 0.0697(17) Uani 1 1 d .
O6 O 0.1757(5) -0.0375(6) 0.7739(6) 0.0673(17) Uani 1 1 d .
O7 O 0.4955(5) 0.0582(5) 0.6919(5) 0.0552(13) Uani 1 1 d D
H5 H 1.3606 0.8629 1.1412 0.066 Uiso 1 1 d R
H7A H 0.5509 0.0944 0.6508 0.066 Uiso 1 1 d RD
H7B H 0.4445 -0.0095 0.6236 0.066 Uiso 1 1 d RD
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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 124.5(5) . . ?
O2 C1 C2 118.2(5) . . ?
O1 C1 C2 117.3(5) . . ?
C3 C2 C8 118.8(5) . . ?
C3 C2 C1 121.6(5) . . ?
C8 C2 C1 119.5(5) . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C6 120.4(5) . . ?
C3 C4 C5 119.8(5) . . ?
C6 C4 C5 119.8(5) . . ?
O3 C5 O4 122.8(5) . . ?
O3 C5 C4 117.0(5) . . ?
O4 C5 C4 120.2(6) . . ?
C7 C6 C4 118.8(5) . . ?
C7 C6 H6A 120.6 . . ?
C4 C6 H6A 120.6 . . ?
C6 C7 C8 122.4(5) . . ?
C6 C7 N1 119.5(5) . . ?
C8 C7 N1 118.1(5) . . ?
C7 C8 C2 118.3(5) . . ?
C7 C8 H8A 120.9 . . ?
C2 C8 H8A 120.9 . . ?
N2 C9 C10 122.8(6) . . ?
N2 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
C9 C10 C11 119.4(6) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C12 C11 C10 118.6(6) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C11 C12 C13 118.3(6) . . ?
C11 C12 C14 124.1(6) . . ?
C13 C12 C14 117.6(5) . . ?
N2 C13 C12 123.4(5) . . ?
N2 C13 H13A 118.3 . . ?
C12 C13 H13A 118.3 . . ?
N4 C14 N3 114.5(5) . . ?
N4 C14 C12 123.8(5) . . ?
N3 C14 C12 121.7(5) . . ?
N3 C15 N5 109.3(5) . . ?
N3 C15 C16 123.7(5) . . ?
N5 C15 C16 127.0(5) . . ?
C18 C16 C17 118.1(5) . . ?
C18 C16 C15 125.5(6) . . ?
C17 C16 C15 116.4(5) . . ?
N6 C17 C16 124.5(5) . . ?
N6 C17 H17A 117.7 . . ?
C16 C17 H17A 117.7 . . ?
C19 C18 C16 117.8(6) . . ?
C19 C18 H18A 121.1 . . ?
C16 C18 H18A 121.1 . . ?
C18 C19 C20 120.6(6) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
N6 C20 C19 122.5(6) . . ?
N6 C20 H20A 118.8 . . ?
C19 C20 H20A 118.8 . . ?
O2 Co1 O1 126.21(17) 2_666 . y
O2 Co1 O3 86.94(17) 2_666 1_655 y
O1 Co1 O3 146.51(17) . 1_655 y
O2 Co1 N6 89.94(19) 2_666 2_766 y
O1 Co1 N6 92.61(18) . 2_766 y
O3 Co1 N6 91.97(17) 1_655 2_766 y
O2 Co1 N2 89.35(19) 2_666 . y
O1 Co1 N2 87.80(17) . . y
O3 Co1 N2 88.00(17) 1_655 . y
N6 Co1 N2 179.30(19) 2_766 . y
O5 N1 O6 123.6(6) . . ?
O5 N1 C7 118.3(5) . . ?
O6 N1 C7 118.1(5) . . ?
C13 N2 C9 117.4(5) . . ?
C13 N2 Co1 116.4(4) . . ?
C9 N2 Co1 126.0(4) . . ?
C15 N3 C14 103.6(5) . . ?
C14 N4 N5 102.6(5) . . ?
C15 N5 N4 110.0(5) . . ?
C15 N5 H5 126.1 . . ?
N4 N5 H5 123.9 . . ?
C17 N6 C20 116.6(5) . . ?
C17 N6 Co1 116.5(4) . 2_766 ?
C20 N6 Co1 127.0(4) . 2_766 ?
C1 O1 Co1 122.2(4) . . ?
C1 O2 Co1 159.9(4) . 2_666 ?
C5 O3 Co1 97.2(3) . 1_455 ?
H7A O7 H7B 92.6 . . ?
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
C1 O2 1.236(7) . ?
C1 O1 1.249(6) . ?
C1 C2 1.494(7) . ?
C2 C3 1.387(7) . ?
C2 C8 1.396(8) . ?
C3 C4 1.365(8) . ?
C3 H3A 0.9300 . ?
C4 C6 1.375(8) . ?
C4 C5 1.522(7) . ?
C5 O3 1.242(7) . ?
C5 O4 1.247(7) . ?
C6 C7 1.364(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.385(7) . ?
C7 N1 1.467(7) . ?
C8 H8A 0.9300 . ?
C9 N2 1.339(7) . ?
C9 C10 1.366(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.372(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.372(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.387(8) . ?
C12 C14 1.463(8) . ?
C13 N2 1.320(7) . ?
C13 H13A 0.9300 . ?
C14 N4 1.325(8) . ?
C14 N3 1.341(7) . ?
C15 N3 1.324(7) . ?
C15 N5 1.344(8) . ?
C15 C16 1.446(8) . ?
C16 C18 1.384(8) . ?
C16 C17 1.387(8) . ?
C17 N6 1.319(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.364(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.373(9) . ?
C19 H19A 0.9300 . ?
C20 N6 1.346(7) . ?
C20 H20A 0.9300 . ?
Co1 O2 2.009(4) 2_666 y
Co1 O1 2.016(4) . y
Co1 O3 2.097(4) 1_655 y
Co1 N6 2.142(5) 2_766 y
Co1 N2 2.177(5) . y
N1 O5 1.205(7) . ?
N1 O6 1.215(7) . ?
N4 N5 1.345(7) . ?
N5 H5 0.8772 . ?
N6 Co1 2.142(5) 2_766 ?
O2 Co1 2.009(4) 2_666 ?
O3 Co1 2.097(4) 1_455 ?
O7 H7A 0.8301 . ?
O7 H7B 0.8300 . ?
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
O2 C1 C2 C3 5.1(8) . .
O1 C1 C2 C3 -173.1(5) . .
O2 C1 C2 C8 -175.5(5) . .
O1 C1 C2 C8 6.4(8) . .
C8 C2 C3 C4 -2.8(8) . .
C1 C2 C3 C4 176.7(5) . .
C2 C3 C4 C6 1.7(8) . .
C2 C3 C4 C5 179.4(5) . .
C3 C4 C5 O3 -14.3(8) . .
C6 C4 C5 O3 163.5(5) . .
C3 C4 C5 O4 165.4(5) . .
C6 C4 C5 O4 -16.9(8) . .
C3 C4 C6 C7 1.2(8) . .
C5 C4 C6 C7 -176.5(5) . .
C4 C6 C7 C8 -3.0(8) . .
C4 C6 C7 N1 177.2(5) . .
C6 C7 C8 C2 1.9(8) . .
N1 C7 C8 C2 -178.3(5) . .
C3 C2 C8 C7 1.0(8) . .
C1 C2 C8 C7 -178.5(5) . .
N2 C9 C10 C11 -2.6(11) . .
C9 C10 C11 C12 2.3(10) . .
C10 C11 C12 C13 0.6(9) . .
C10 C11 C12 C14 -176.4(6) . .
C11 C12 C13 N2 -3.6(9) . .
C14 C12 C13 N2 173.6(6) . .
C11 C12 C14 N4 -14.3(10) . .
C13 C12 C14 N4 168.8(6) . .
C11 C12 C14 N3 165.0(6) . .
C13 C12 C14 N3 -12.0(9) . .
N3 C15 C16 C18 -175.9(6) . .
N5 C15 C16 C18 4.2(10) . .
N3 C15 C16 C17 3.0(9) . .
N5 C15 C16 C17 -176.9(6) . .
C18 C16 C17 N6 -2.1(9) . .
C15 C16 C17 N6 178.9(5) . .
C17 C16 C18 C19 0.7(9) . .
C15 C16 C18 C19 179.6(6) . .
C16 C18 C19 C20 0.7(10) . .
C18 C19 C20 N6 -0.8(10) . .
C6 C7 N1 O5 3.8(8) . .
C8 C7 N1 O5 -176.1(6) . .
C6 C7 N1 O6 -177.2(6) . .
C8 C7 N1 O6 2.9(8) . .
C12 C13 N2 C9 3.4(9) . .
C12 C13 N2 Co1 -171.4(5) . .
C10 C9 N2 C13 -0.3(9) . .
C10 C9 N2 Co1 174.0(5) . .
O2 Co1 N2 C13 -58.1(4) 2_666 .
O1 Co1 N2 C13 175.6(4) . .
O3 Co1 N2 C13 28.9(4) 1_655 .
N6 Co1 N2 C13 -59(15) 2_766 .
O2 Co1 N2 C9 127.6(5) 2_666 .
O1 Co1 N2 C9 1.3(5) . .
O3 Co1 N2 C9 -145.4(5) 1_655 .
N6 Co1 N2 C9 127(14) 2_766 .
N5 C15 N3 C14 -0.9(7) . .
C16 C15 N3 C14 179.2(6) . .
N4 C14 N3 C15 0.9(7) . .
C12 C14 N3 C15 -178.4(6) . .
N3 C14 N4 N5 -0.5(7) . .
C12 C14 N4 N5 178.8(6) . .
N3 C15 N5 N4 0.7(7) . .
C16 C15 N5 N4 -179.4(6) . .
C14 N4 N5 C15 -0.1(7) . .
C16 C17 N6 C20 2.0(9) . .
C16 C17 N6 Co1 -178.0(5) . 2_766
C19 C20 N6 C17 -0.5(9) . .
C19 C20 N6 Co1 179.6(5) . 2_766
O2 C1 O1 Co1 7.4(8) . .
C2 C1 O1 Co1 -174.6(3) . .
O2 Co1 O1 C1 10.9(5) 2_666 .
O3 Co1 O1 C1 -178.5(4) 1_655 .
N6 Co1 O1 C1 -80.9(4) 2_766 .
N2 Co1 O1 C1 98.5(4) . .
O1 C1 O2 Co1 -51.8(15) . 2_666
C2 C1 O2 Co1 130.2(10) . 2_666
O4 C5 O3 Co1 9.2(6) . 1_455
C4 C5 O3 Co1 -171.2(4) . 1_455
