#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/44/2014481.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014481
loop_
_publ_author_name
'Li, Bao-Zong'
'Peng, Yan-Fen'
'Zhang, Yu-Ping'
'Li, Bao-Long'
'Zhang, Yong'
_publ_section_title
;
 A novel two-dimensional cobalt(II) coordination polymer with
 1,4-bis(1,2,4-triazol-1-ylmethyl)benzene
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m560
_journal_page_last               m562
_journal_paper_doi               10.1107/S0108270104022863
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (N3)2 (C12 H12 N6)2]'
_chemical_formula_moiety         'C24 H24 Co N18'
_chemical_formula_sum            'C24 H24 Co N18'
_chemical_formula_weight         623.54
_chemical_name_systematic
;
poly[[diazidocobalt(II)]-di-μ-1,4-bis(1,2,4-triazol-1-ylmethyl)benzene-
κ²N⁴:N^4'^]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.273(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2682(17)
_cell_length_b                   20.593(4)
_cell_length_c                   8.3738(17)
_cell_measurement_reflns_used    5765
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1243
_cell_volume                     1387.7(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15397
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0439
_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)+(0.0492P)²+0.6596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2772
_reflns_number_total             3172
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ga1074.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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.

'_geom_angle_publ_flag' value 'NO' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014481
_cod_database_fobs_code          2014481
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.5000 0.5000 0.0000 0.02530(13) Uani d S 1 . . Co
N1 0.4034(2) 0.58620(8) 0.4340(2) 0.0308(4) Uani d . 1 . . N
N2 0.5715(2) 0.58709(10) 0.4858(3) 0.0441(5) Uani d . 1 . . N
N3 0.4957(2) 0.54301(8) 0.2346(2) 0.0286(4) Uani d . 1 . . N
N4 -0.2435(2) 0.84488(9) 0.3283(2) 0.0339(4) Uani d . 1 . . N
N5 -0.3620(2) 0.80809(9) 0.3736(3) 0.0408(5) Uani d . 1 . . N
N6 -0.3808(2) 0.91232(8) 0.4464(2) 0.0296(4) Uani d . 1 . . N
N7 0.2645(2) 0.54614(9) -0.0864(2) 0.0343(4) Uani d . 1 . . N
N8 0.1417(2) 0.52611(9) -0.1685(2) 0.0334(4) Uani d . 1 . . N
N9 0.0185(3) 0.50864(12) -0.2576(4) 0.0630(7) Uani d . 1 . . N
C1 0.1839(3) 0.66462(10) 0.4614(3) 0.0323(5) Uani d . 1 . . C
C2 0.0330(3) 0.65135(11) 0.3566(3) 0.0426(6) Uani d . 1 . . C
H2A -0.0010 0.6075 0.3350 0.051 Uiso calc R 1 . . H
C3 -0.0697(3) 0.70118(12) 0.2824(3) 0.0442(6) Uani d . 1 . . C
H3A -0.1730 0.6912 0.2099 0.053 Uiso calc R 1 . . H
C4 -0.0237(3) 0.76489(11) 0.3127(3) 0.0350(5) Uani d . 1 . . C
C5 0.1259(3) 0.77850(12) 0.4197(4) 0.0473(6) Uani d . 1 . . C
H5A 0.1588 0.8224 0.4425 0.057 Uiso calc R 1 . . H
C6 0.2290(3) 0.72854(12) 0.4945(3) 0.0458(6) Uani d . 1 . . C
H6A 0.3312 0.7385 0.5689 0.055 Uiso calc R 1 . . H
C7 0.2949(3) 0.60921(12) 0.5384(3) 0.0427(6) Uani d . 1 . . C
H7A 0.3644 0.6237 0.6451 0.051 Uiso calc R 1 . . H
H7B 0.2249 0.5727 0.5600 0.051 Uiso calc R 1 . . H
C8 -0.1352(3) 0.81853(13) 0.2272(3) 0.0482(6) Uani d . 1 . . C
H8A -0.0656 0.8540 0.1994 0.058 Uiso calc R 1 . . H
H8B -0.2049 0.8016 0.1234 0.058 Uiso calc R 1 . . H
C9 0.6197(3) 0.56050(12) 0.3618(3) 0.0379(5) Uani d . 1 . . C
H9A 0.7335 0.5541 0.3618 0.045 Uiso calc R 1 . . H
C10 0.3613(3) 0.56009(11) 0.2858(3) 0.0351(5) Uani d . 1 . . C
H10A 0.2503 0.5544 0.2247 0.042 Uiso calc R 1 . . H
C11 -0.4403(3) 0.85116(10) 0.4447(3) 0.0352(5) Uani d . 1 . . C
H11A -0.5312 0.8401 0.4911 0.042 Uiso calc R 1 . . H
C12 -0.2571(3) 0.90603(11) 0.3714(3) 0.0335(5) Uani d . 1 . . C
H12A -0.1880 0.9405 0.3514 0.040 Uiso calc R 1 . . H
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N7 Co1 N7 . 3_665 180.00(9) no
N7 Co1 N6 . 4_675 88.95(7) yes
N7 Co1 N6 3_665 4_675 91.05(7) no
N7 Co1 N6 . 2_545 91.05(7) no
N7 Co1 N6 3_665 2_545 88.95(7) no
N6 Co1 N6 4_675 2_545 180.00(9) no
N7 Co1 N3 . . 85.51(7) yes
N7 Co1 N3 3_665 . 94.49(7) no
N6 Co1 N3 4_675 . 87.11(6) yes
N6 Co1 N3 2_545 . 92.89(6) no
N7 Co1 N3 . 3_665 94.49(7) no
N7 Co1 N3 3_665 3_665 85.51(7) no
N6 Co1 N3 4_675 3_665 92.89(6) no
N6 Co1 N3 2_545 3_665 87.11(6) no
N3 Co1 N3 . 3_665 180.00(9) no
C10 N1 N2 . . 109.56(17) no
C10 N1 C7 . . 128.66(19) no
N2 N1 C7 . . 121.73(18) no
C9 N2 N1 . . 102.46(18) no
C10 N3 C9 . . 102.45(17) no
C10 N3 Co1 . . 126.28(14) no
C9 N3 Co1 . . 131.25(14) no
C12 N4 N5 . . 110.05(17) no
C12 N4 C8 . . 127.6(2) no
N5 N4 C8 . . 121.89(19) no
C11 N5 N4 . . 102.19(18) no
C12 N6 C11 . . 102.86(18) no
C12 N6 Co1 . 2 128.42(14) no
C11 N6 Co1 . 2 126.96(13) no
N8 N7 Co1 . . 130.23(15) yes
N7 N8 N9 . . 176.2(3) yes
C2 C1 C6 . . 118.7(2) no
C2 C1 C7 . . 119.6(2) no
C6 C1 C7 . . 121.7(2) no
C1 C2 C3 . . 120.7(2) no
C1 C2 H2A . . 119.6 no
C3 C2 H2A . . 119.6 no
C4 C3 C2 . . 120.7(2) no
C4 C3 H3A . . 119.7 no
C2 C3 H3A . . 119.7 no
C3 C4 C5 . . 118.9(2) no
C3 C4 C8 . . 119.9(2) no
C5 C4 C8 . . 121.2(2) no
C4 C5 C6 . . 120.5(2) no
C4 C5 H5A . . 119.7 no
C6 C5 H5A . . 119.7 no
C1 C6 C5 . . 120.4(2) no
C1 C6 H6A . . 119.8 no
C5 C6 H6A . . 119.8 no
N1 C7 C1 . . 112.54(18) no
N1 C7 H7A . . 109.1 no
C1 C7 H7A . . 109.1 no
N1 C7 H7B . . 109.1 no
C1 C7 H7B . . 109.1 no
H7A C7 H7B . . 107.8 no
N4 C8 C4 . . 112.52(18) no
N4 C8 H8A . . 109.1 no
C4 C8 H8A . . 109.1 no
N4 C8 H8B . . 109.1 no
C4 C8 H8B . . 109.1 no
H8A C8 H8B . . 107.8 no
N2 C9 N3 . . 114.96(19) no
N2 C9 H9A . . 122.5 no
N3 C9 H9A . . 122.5 no
N1 C10 N3 . . 110.57(19) no
N1 C10 H10A . . 124.7 no
N3 C10 H10A . . 124.7 no
N5 C11 N6 . . 114.65(19) no
N5 C11 H11A . . 122.7 no
N6 C11 H11A . . 122.7 no
N6 C12 N4 . . 110.25(19) no
N6 C12 H12A . . 124.9 no
N4 C12 H12A . . 124.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N7 . 2.1381(18) yes
Co1 N7 3_665 2.1381(18) no
Co1 N6 4_675 2.1529(17) yes
Co1 N6 2_545 2.1529(17) no
Co1 N3 . 2.1628(17) yes
Co1 N3 3_665 2.1628(17) no
N1 C10 . 1.323(3) no
N1 N2 . 1.358(3) no
N1 C7 . 1.468(3) no
N2 C9 . 1.315(3) no
N3 C10 . 1.327(3) no
N3 C9 . 1.347(3) no
N4 C12 . 1.322(3) no
N4 N5 . 1.360(3) no
N4 C8 . 1.470(3) no
N5 C11 . 1.318(3) no
N6 C12 . 1.324(3) no
N6 C11 . 1.351(3) no
N6 Co1 2 2.1529(17) no
N7 N8 . 1.163(2) yes
N8 N9 . 1.172(3) yes
C1 C2 . 1.378(3) no
C1 C6 . 1.379(3) no
C1 C7 . 1.513(3) no
C2 C3 . 1.385(3) no
C2 H2A . 0.9500 no
C3 C4 . 1.373(3) no
C3 H3A . 0.9500 no
C4 C5 . 1.380(3) no
C4 C8 . 1.510(3) no
C5 C6 . 1.390(3) no
C5 H5A . 0.9500 no
C6 H6A . 0.9500 no
C7 H7A . 0.9900 no
C7 H7B . 0.9900 no
C8 H8A . 0.9900 no
C8 H8B . 0.9900 no
C9 H9A . 0.9500 no
C10 H10A . 0.9500 no
C11 H11A . 0.9500 no
C12 H12A . 0.9500 no
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
C10 N1 N2 C9 . -0.2(3) no
C7 N1 N2 C9 . 177.4(2) no
N7 Co1 N3 C10 . 25.19(18) no
N7 Co1 N3 C10 3_665 -154.81(18) no
N6 Co1 N3 C10 4_675 114.37(18) no
N6 Co1 N3 C10 2_545 -65.63(18) no
N7 Co1 N3 C9 . -153.3(2) no
N7 Co1 N3 C9 3_665 26.7(2) no
N6 Co1 N3 C9 4_675 -64.1(2) no
N6 Co1 N3 C9 2_545 115.9(2) no
C12 N4 N5 C11 . -0.6(2) no
C8 N4 N5 C11 . -173.3(2) no
N6 Co1 N7 N8 4_675 137.8(2) no
N6 Co1 N7 N8 2_545 -42.2(2) no
N3 Co1 N7 N8 . -135.0(2) no
N3 Co1 N7 N8 3_665 45.0(2) no
C6 C1 C2 C3 . 1.7(4) no
C7 C1 C2 C3 . -178.9(2) no
C1 C2 C3 C4 . -0.5(4) no
C2 C3 C4 C5 . -0.6(4) no
C2 C3 C4 C8 . 178.4(2) no
C3 C4 C5 C6 . 0.5(4) no
C8 C4 C5 C6 . -178.4(2) no
C2 C1 C6 C5 . -1.8(4) no
C7 C1 C6 C5 . 178.9(2) no
C4 C5 C6 C1 . 0.7(4) no
C10 N1 C7 C1 . -62.2(3) no
N2 N1 C7 C1 . 120.7(2) no
C2 C1 C7 N1 . 86.8(3) no
C6 C1 C7 N1 . -93.8(3) no
C12 N4 C8 C4 . 124.5(3) no
N5 N4 C8 C4 . -64.2(3) no
C3 C4 C8 N4 . 96.3(3) no
C5 C4 C8 N4 . -84.7(3) no
N1 N2 C9 N3 . 0.3(3) no
C10 N3 C9 N2 . -0.3(3) no
Co1 N3 C9 N2 . 178.44(16) no
N2 N1 C10 N3 . 0.0(3) no
C7 N1 C10 N3 . -177.3(2) no
C9 N3 C10 N1 . 0.1(3) no
Co1 N3 C10 N1 . -178.68(14) no
N4 N5 C11 N6 . 0.5(3) no
C12 N6 C11 N5 . -0.2(3) no
Co1 N6 C11 N5 2 165.60(15) no
C11 N6 C12 N4 . -0.2(2) no
Co1 N6 C12 N4 2 -165.74(14) no
N5 N4 C12 N6 . 0.5(3) no
C8 N4 C12 N6 . 172.7(2) no
