#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016117.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_7016117
loop_
_publ_author_name
'Zhang, Shi-Yuan'
'Zhang, Zhen-Jie'
'Shi, Wei'
'Zhao, Bin'
'Cheng, Peng'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 Structural evolution and magnetic properties of Co(II) coordination
 polymers varied from 1D to 3D constructed by
 1,4-bis(1,2,4-triazol-1-ylmethyl)benzene.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7993
_journal_page_last               8002
_journal_paper_doi               10.1039/c1dt10282f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C20 H16 Co N6 O4'
_chemical_formula_weight         463.32
_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                89.748(4)
_cell_angle_beta                 68.606(8)
_cell_angle_gamma                76.373(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8872(13)
_cell_length_b                   10.1085(14)
_cell_length_c                   11.8161(14)
_cell_measurement_reflns_used    4290
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.64
_cell_volume                     956.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Mini'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7360
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.9118
_exptl_absorpt_correction_T_min  0.8342
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0518P)²+1.3858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                3810
_reflns_number_total             4290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10282f.txt
_cod_data_source_block           6
_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 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016117
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C20 C -0.0867(6) 1.5594(5) 0.9316(4) 0.0562(11) Uani 1 1 d . . .
H20 H -0.1454 1.6008 0.8845 0.067 Uiso 1 1 calc R . .
C14 C 0.9328(5) 0.9619(4) -0.0790(3) 0.0396(8) Uani 1 1 d . . .
H14 H 0.8881 0.9362 -0.1329 0.047 Uiso 1 1 calc R . .
Co1 Co 0.13962(5) 1.14047(4) 0.52637(4) 0.02061(13) Uani 1 1 d . . .
O1 O 0.2188(3) 0.9469(2) 0.5672(2) 0.0275(5) Uani 1 1 d . . .
N4 N 0.3438(3) 1.0969(2) 0.3534(2) 0.0253(5) Uani 1 1 d . . .
O4 O 0.2814(3) 0.2324(2) 0.6156(2) 0.0309(5) Uani 1 1 d . . .
O3 O 0.1465(3) 0.3497(2) 0.5103(2) 0.0327(5) Uani 1 1 d . . .
O2 O 0.0094(3) 0.8625(2) 0.5687(2) 0.0320(5) Uani 1 1 d . . .
N1 N -0.0733(4) 1.2077(3) 0.6943(3) 0.0333(6) Uani 1 1 d . . .
C6 C 0.2728(4) 0.4711(3) 0.6066(3) 0.0218(6) Uani 1 1 d . . .
C2 C 0.2339(3) 0.7156(3) 0.6052(2) 0.0185(5) Uani 1 1 d . . .
N5 N 0.5506(3) 1.0053(3) 0.1856(3) 0.0336(6) Uani 1 1 d . . .
C8 C 0.2323(4) 0.3436(3) 0.5750(3) 0.0246(6) Uani 1 1 d . . .
C1 C 0.1468(3) 0.8514(3) 0.5779(2) 0.0186(5) Uani 1 1 d . . .
C7 C 0.1906(4) 0.5969(3) 0.5831(3) 0.0213(6) Uani 1 1 d . . .
H7 H 0.1068 0.6019 0.5527 0.026 Uiso 1 1 calc R . .
C19 C -0.0456(6) 1.3939(4) 1.0654(4) 0.0540(11) Uani 1 1 d . . .
H19 H -0.0752 1.3219 1.1103 0.065 Uiso 1 1 calc R . .
C3 C 0.3604(4) 0.7061(3) 0.6503(3) 0.0244(6) Uani 1 1 d . . .
H3 H 0.3929 0.7842 0.6623 0.029 Uiso 1 1 calc R . .
C4 C 0.4385(4) 0.5806(3) 0.6776(3) 0.0267(6) Uani 1 1 d . . .
H4 H 0.5204 0.5754 0.7101 0.032 Uiso 1 1 calc R . .
N2 N -0.2220(5) 1.3220(4) 0.8701(3) 0.0550(7) Uani 1 1 d U . .
C9 C 0.4781(4) 0.9951(3) 0.3045(3) 0.0268(6) Uani 1 1 d . . .
H9 H 0.5165 0.9262 0.3470 0.032 Uiso 1 1 calc R . .
C5 C 0.3940(4) 0.4638(3) 0.6561(3) 0.0263(6) Uani 1 1 d . . .
H5 H 0.4455 0.3801 0.6748 0.032 Uiso 1 1 calc R . .
C18 C -0.1339(5) 1.4534(5) 0.9965(3) 0.0492(10) Uani 1 1 d . . .
N6 N 0.4628(4) 1.1189(3) 0.1532(3) 0.0457(8) Uani 1 1 d . . .
C16 C -0.2366(5) 1.2132(5) 0.7277(4) 0.0532(11) Uani 1 1 d . . .
H16 H -0.2780 1.1718 0.6793 0.064 Uiso 1 1 calc R . .
C13 C 0.9179(5) 1.0002(4) 0.1241(3) 0.0385(8) Uani 1 1 d . . .
H13 H 0.8632 1.0006 0.2079 0.046 Uiso 1 1 calc R . .
C12 C 0.8491(4) 0.9617(4) 0.0453(3) 0.0345(7) Uani 1 1 d . . .
C10 C 0.3412(4) 1.1693(4) 0.2573(3) 0.0365(8) Uani 1 1 d . . .
H10 H 0.2591 1.2489 0.2646 0.044 Uiso 1 1 calc R . .
C11 C 0.6923(5) 0.9096(4) 0.0931(4) 0.0446(9) Uani 1 1 d . . .
H11A H 0.6611 0.8914 0.0253 0.054 Uiso 1 1 calc R . .
H11B H 0.7167 0.8239 0.1280 0.054 Uiso 1 1 calc R . .
N3 N -0.3333(4) 1.2815(5) 0.8339(4) 0.0680(12) Uani 1 1 d . . .
C15 C -0.0698(4) 1.2769(4) 0.7871(3) 0.0408(9) Uani 1 1 d . . .
H15 H 0.0263 1.2919 0.7934 0.049 Uiso 1 1 calc R . .
C17 C -0.2733(6) 1.3987(5) 0.9887(4) 0.0597(8) Uani 1 1 d U . .
H17A H -0.3050 1.3393 1.0533 0.072 Uiso 1 1 calc R . .
H17B H -0.3697 1.4739 1.0000 0.072 Uiso 1 1 calc R . .
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
C18 C20 C19 121.6(4) . 2_587 ?
C18 C20 H20 119.2 . . ?
C19 C20 H20 119.2 2_587 . ?
C13 C14 C12 120.7(3) 2_775 . ?
C13 C14 H14 119.6 2_775 . ?
C12 C14 H14 119.6 . . ?
O2 Co1 O1 108.67(9) 2_576 . ?
O2 Co1 O3 97.08(8) 2_576 1_565 ?
O1 Co1 O3 153.60(9) . 1_565 ?
O2 Co1 N4 86.35(10) 2_576 . ?
O1 Co1 N4 89.29(9) . . ?
O3 Co1 N4 86.56(10) 1_565 . ?
O2 Co1 N1 91.68(10) 2_576 . ?
O1 Co1 N1 97.30(10) . . ?
O3 Co1 N1 87.44(10) 1_565 . ?
N4 Co1 N1 173.40(10) . . ?
O2 Co1 O4 156.78(8) 2_576 1_565 ?
O1 Co1 O4 94.53(8) . 1_565 ?
O3 Co1 O4 59.74(8) 1_565 1_565 ?
N4 Co1 O4 93.12(9) . 1_565 ?
N1 Co1 O4 86.20(10) . 1_565 ?
C1 O1 Co1 127.16(19) . . ?
C9 N4 C10 102.9(3) . . ?
C9 N4 Co1 134.3(2) . . ?
C10 N4 Co1 121.9(2) . . ?
C8 O4 Co1 86.81(18) . 1_545 ?
C8 O3 Co1 92.63(17) . 1_545 ?
C1 O2 Co1 153.6(2) . 2_576 ?
C15 N1 C16 102.6(3) . . ?
C15 N1 Co1 123.3(2) . . ?
C16 N1 Co1 133.3(2) . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 C8 120.6(3) . . ?
C7 C6 C8 119.4(3) . . ?
C3 C2 C7 119.2(3) . . ?
C3 C2 C1 120.7(2) . . ?
C7 C2 C1 120.0(2) . . ?
C9 N5 N6 109.6(3) . . ?
C9 N5 C11 129.3(3) . . ?
N6 N5 C11 120.8(3) . . ?
O3 C8 O4 120.8(3) . . ?
O3 C8 C6 119.1(3) . . ?
O4 C8 C6 120.1(3) . . ?
O2 C1 O1 124.6(3) . . ?
O2 C1 C2 118.5(2) . . ?
O1 C1 C2 116.9(2) . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C18 C19 C20 120.1(4) . 2_587 ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 2_587 . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C15 N2 N3 110.0(3) . . ?
C15 N2 C17 128.2(4) . . ?
N3 N2 C17 121.7(4) . . ?
N4 C9 N5 110.2(3) . . ?
N4 C9 H9 124.9 . . ?
N5 C9 H9 124.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C20 C18 C19 118.2(4) . . ?
C20 C18 C17 121.5(4) . . ?
C19 C18 C17 120.2(4) . . ?
C10 N6 N5 102.2(3) . . ?
N3 C16 N1 115.0(3) . . ?
N3 C16 H16 122.5 . . ?
N1 C16 H16 122.5 . . ?
C14 C13 C12 120.5(3) 2_775 . ?
C14 C13 H13 119.7 2_775 . ?
C12 C13 H13 119.7 . . ?
C14 C12 C13 118.7(3) . . ?
C14 C12 C11 120.2(3) . . ?
C13 C12 C11 120.9(3) . . ?
N6 C10 N4 115.0(3) . . ?
N6 C10 H10 122.5 . . ?
N4 C10 H10 122.5 . . ?
N5 C11 C12 113.4(3) . . ?
N5 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N5 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C16 N3 N2 102.0(3) . . ?
N1 C15 N2 110.4(3) . . ?
N1 C15 H15 124.8 . . ?
N2 C15 H15 124.8 . . ?
N2 C17 C18 110.8(4) . . ?
N2 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
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
C20 C18 1.371(7) . ?
C20 C19 1.377(7) 2_587 ?
C20 H20 0.9300 . ?
C14 C13 1.383(5) 2_775 ?
C14 C12 1.384(5) . ?
C14 H14 0.9300 . ?
Co1 O2 2.030(2) 2_576 ?
Co1 O1 2.036(2) . ?
Co1 O3 2.136(2) 1_565 ?
Co1 N4 2.143(3) . ?
Co1 N1 2.155(3) . ?
Co1 O4 2.257(2) 1_565 ?
O1 C1 1.260(3) . ?
N4 C9 1.319(4) . ?
N4 C10 1.352(4) . ?
O4 C8 1.266(4) . ?
O4 Co1 2.257(2) 1_545 ?
O3 C8 1.254(4) . ?
O3 Co1 2.136(2) 1_545 ?
O2 C1 1.244(3) . ?
O2 Co1 2.030(2) 2_576 ?
N1 C15 1.318(4) . ?
N1 C16 1.345(5) . ?
C6 C5 1.389(4) . ?
C6 C7 1.391(4) . ?
C6 C8 1.500(4) . ?
C2 C3 1.394(4) . ?
C2 C7 1.397(4) . ?
C2 C1 1.505(4) . ?
N5 C9 1.330(4) . ?
N5 N6 1.366(4) . ?
N5 C11 1.465(4) . ?
C7 H7 0.9300 . ?
C19 C18 1.372(6) . ?
C19 C20 1.377(7) 2_587 ?
C19 H19 0.9300 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
N2 C15 1.321(5) . ?
N2 N3 1.352(5) . ?
N2 C17 1.466(5) . ?
C9 H9 0.9300 . ?
C5 H5 0.9300 . ?
C18 C17 1.502(6) . ?
N6 C10 1.310(5) . ?
C16 N3 1.317(5) . ?
C16 H16 0.9300 . ?
C13 C14 1.383(5) 2_775 ?
C13 C12 1.386(5) . ?
C13 H13 0.9300 . ?
C12 C11 1.519(5) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C15 H15 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
