#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016116.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_7016116
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 H19 Co0.5 N3 O5'
_chemical_formula_weight         410.85
_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                 98.089(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6365(13)
_cell_length_b                   5.4996(6)
_cell_length_c                   24.163(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1925.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9764
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9505
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0798P)²+4.1604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                2815
_reflns_number_total             3381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10282f.txt
_cod_data_source_block           5
_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.

'_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      P21/c
_cod_original_formula_sum        'C20 H19 Co0.50 N3 O5'
_cod_database_code               7016116
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.0000 0.0248(2) Uani 1 2 d S . .
O2 O 0.54566(16) 0.2899(4) 0.07138(10) 0.0318(6) Uani 1 1 d . . .
O3 O 0.65761(19) 0.5261(5) 0.11246(11) 0.0442(7) Uani 1 1 d . . .
O1 O 0.42672(16) 0.1870(4) -0.03182(10) 0.0346(6) Uani 1 1 d . . .
H1A H 0.3892 0.2488 -0.0584 0.054(14) Uiso 1 1 d R . .
H1B H 0.4508 0.0378 -0.0483 0.070(15) Uiso 1 1 d R . .
N1 N 0.62082(19) 0.4111(6) -0.03532(12) 0.0330(7) Uani 1 1 d . . .
C9 C 0.5495(3) 0.0018(7) 0.16606(17) 0.0436(9) Uani 1 1 d . . .
H9 H 0.5034 -0.0263 0.1361 0.052 Uiso 1 1 calc R . .
N2 N 0.7573(2) 0.2920(6) -0.04741(14) 0.0388(8) Uani 1 1 d . . .
C8 C 0.6108(2) 0.1911(7) 0.16379(14) 0.0321(8) Uani 1 1 d . . .
C7 C 0.6050(2) 0.3474(6) 0.11271(14) 0.0295(8) Uani 1 1 d . . .
C2 C 0.6481(3) 0.5124(10) -0.0809(2) 0.0636(14) Uani 1 1 d . . .
H2 H 0.6114 0.6199 -0.1040 0.076 Uiso 1 1 calc R . .
C6 C 1.0133(3) 0.2979(7) -0.03033(16) 0.0399(9) Uani 1 1 d . . .
H6 H 1.0229 0.1598 -0.0510 0.048 Uiso 1 1 calc R . .
C5 C 0.9131(3) 0.5572(7) 0.01117(17) 0.0410(10) Uani 1 1 d . . .
H5 H 0.8546 0.5977 0.0191 0.049 Uiso 1 1 calc R . .
C1 C 0.6913(2) 0.2753(7) -0.01558(17) 0.0369(9) Uani 1 1 d . . .
H1 H 0.6944 0.1802 0.0165 0.044 Uiso 1 1 calc R . .
C4 C 0.9247(2) 0.3509(7) -0.01992(16) 0.0354(9) Uani 1 1 d . . .
C13 C 0.6770(3) 0.2327(8) 0.20962(17) 0.0479(11) Uani 1 1 d . . .
H13 H 0.7182 0.3612 0.2090 0.057 Uiso 1 1 calc R . .
N3 N 0.7309(3) 0.4466(9) -0.09011(17) 0.0703(13) Uani 1 1 d . . .
C12 C 0.6824(3) 0.0860(10) 0.25596(19) 0.0614(13) Uani 1 1 d . . .
H12 H 0.7267 0.1173 0.2867 0.074 Uiso 1 1 calc R . .
C10 C 0.5566(3) -0.1466(8) 0.21290(19) 0.0564(12) Uani 1 1 d . . .
H10 H 0.5157 -0.2752 0.2141 0.068 Uiso 1 1 calc R . .
C11 C 0.6235(4) -0.1047(10) 0.25737(19) 0.0596(13) Uani 1 1 d . . .
H11 H 0.6287 -0.2061 0.2885 0.072 Uiso 1 1 calc R . .
C3 C 0.8479(3) 0.1791(8) -0.0399(2) 0.0488(11) Uani 1 1 d . . .
H3A H 0.8590 0.1092 -0.0752 0.059 Uiso 1 1 calc R . .
H3B H 0.8483 0.0474 -0.0132 0.059 Uiso 1 1 calc R . .
O4 O 0.2047(2) 0.4851(6) 0.40683(14) 0.0674(10) Uani 1 1 d . . .
O5 O 0.1875(2) 0.2111(6) 0.33879(14) 0.0623(9) Uani 1 1 d . . .
H5A H 0.2365 0.1593 0.3553 0.094 Uiso 1 1 calc R . .
C15 C 0.0640(3) 0.4736(7) 0.34435(16) 0.0396(9) Uani 1 1 d . . .
C20 C 0.0290(4) 0.6864(8) 0.36421(19) 0.0560(12) Uani 1 1 d . . .
H20 H 0.0668 0.7863 0.3887 0.067 Uiso 1 1 calc R . .
C19 C -0.0620(4) 0.7491(9) 0.3475(2) 0.0691(15) Uani 1 1 d . . .
H19 H -0.0858 0.8901 0.3613 0.083 Uiso 1 1 calc R . .
C16 C 0.0078(3) 0.3320(8) 0.30711(17) 0.0460(10) Uani 1 1 d . . .
H16 H 0.0312 0.1917 0.2928 0.055 Uiso 1 1 calc R . .
C18 C -0.1177(4) 0.6036(11) 0.3106(2) 0.0693(15) Uani 1 1 d . . .
H18 H -0.1789 0.6467 0.2992 0.083 Uiso 1 1 calc R . .
C14 C 0.1594(3) 0.3953(8) 0.36669(17) 0.0440(10) Uani 1 1 d . . .
C17 C -0.0828(3) 0.3960(10) 0.2908(2) 0.0626(13) Uani 1 1 d . . .
H17 H -0.1206 0.2972 0.2660 0.075 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
O2 Co1 O2 180.00(13) 3_665 . ?
O2 Co1 O1 93.59(9) 3_665 . ?
O2 Co1 O1 86.41(9) . . ?
O2 Co1 O1 86.41(9) 3_665 3_665 ?
O2 Co1 O1 93.59(9) . 3_665 ?
O1 Co1 O1 180.00(13) . 3_665 ?
O2 Co1 N1 89.05(10) 3_665 . ?
O2 Co1 N1 90.95(10) . . ?
O1 Co1 N1 94.30(11) . . ?
O1 Co1 N1 85.70(11) 3_665 . ?
O2 Co1 N1 90.95(10) 3_665 3_665 ?
O2 Co1 N1 89.05(10) . 3_665 ?
O1 Co1 N1 85.70(11) . 3_665 ?
O1 Co1 N1 94.30(11) 3_665 3_665 ?
N1 Co1 N1 180.0(2) . 3_665 ?
C7 O2 Co1 127.7(2) . . ?
Co1 O1 H1A 100.9 . . ?
Co1 O1 H1B 128.6 . . ?
H1A O1 H1B 104.7 . . ?
C1 N1 C2 103.1(3) . . ?
C1 N1 Co1 130.0(3) . . ?
C2 N1 Co1 126.4(3) . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C1 N2 N3 109.6(3) . . ?
C1 N2 C3 128.9(3) . . ?
N3 N2 C3 121.5(3) . . ?
C9 C8 C13 118.6(4) . . ?
C9 C8 C7 120.3(3) . . ?
C13 C8 C7 121.1(3) . . ?
O3 C7 O2 123.2(3) . . ?
O3 C7 C8 119.5(3) . . ?
O2 C7 C8 117.3(3) . . ?
N3 C2 N1 114.3(4) . . ?
N3 C2 H2 122.9 . . ?
N1 C2 H2 122.9 . . ?
C5 C6 C4 121.9(4) 3_765 . ?
C5 C6 H6 119.0 3_765 . ?
C4 C6 H6 119.0 . . ?
C4 C5 C6 120.6(3) . 3_765 ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 3_765 . ?
N1 C1 N2 110.6(3) . . ?
N1 C1 H1 124.7 . . ?
N2 C1 H1 124.7 . . ?
C5 C4 C6 117.4(4) . . ?
C5 C4 C3 123.2(3) . . ?
C6 C4 C3 119.3(3) . . ?
C12 C13 C8 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C2 N3 N2 102.5(3) . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N2 C3 C4 113.7(3) . . ?
N2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C14 O5 H5A 109.5 . . ?
C16 C15 C20 119.2(4) . . ?
C16 C15 C14 121.3(4) . . ?
C20 C15 C14 119.4(4) . . ?
C15 C20 C19 119.8(5) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
O4 C14 O5 123.7(4) . . ?
O4 C14 C15 123.8(4) . . ?
O5 C14 C15 112.5(4) . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
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
Co1 O2 2.105(2) 3_665 ?
Co1 O2 2.105(2) . ?
Co1 O1 2.115(2) . ?
Co1 O1 2.115(2) 3_665 ?
Co1 N1 2.126(3) . ?
Co1 N1 2.126(3) 3_665 ?
O2 C7 1.268(4) . ?
O3 C7 1.249(4) . ?
O1 H1A 0.8541 . ?
O1 H1B 0.9976 . ?
N1 C1 1.308(5) . ?
N1 C2 1.345(5) . ?
C9 C8 1.380(5) . ?
C9 C10 1.388(6) . ?
C9 H9 0.9300 . ?
N2 C1 1.320(5) . ?
N2 N3 1.351(5) . ?
N2 C3 1.452(5) . ?
C8 C13 1.384(5) . ?
C8 C7 1.497(5) . ?
C2 N3 1.314(6) . ?
C2 H2 0.9300 . ?
C6 C5 1.368(6) 3_765 ?
C6 C4 1.386(5) . ?
C6 H6 0.9300 . ?
C5 C4 1.385(5) . ?
C5 C6 1.368(6) 3_765 ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C4 C3 1.496(5) . ?
C13 C12 1.373(6) . ?
C13 H13 0.9300 . ?
C12 C11 1.361(7) . ?
C12 H12 0.9300 . ?
C10 C11 1.367(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
O4 C14 1.201(5) . ?
O5 C14 1.314(5) . ?
O5 H5A 0.8200 . ?
C15 C16 1.373(6) . ?
C15 C20 1.390(6) . ?
C15 C14 1.488(6) . ?
C20 C19 1.381(7) . ?
C20 H20 0.9300 . ?
C19 C18 1.377(8) . ?
C19 H19 0.9300 . ?
C16 C17 1.375(6) . ?
C16 H16 0.9300 . ?
C18 C17 1.365(8) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
