#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/46/2224622.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_2224622
loop_
_publ_author_name
'Zhu, Xia'
'Guo, Ying'
'Zou, Yun-Ling'
_publ_section_title
Poly[bis[μ₂-1,4-bis(1,2,4-triazol-1-ylmethyl)benzene-κ²N⁴:N^4'^]bis(nitrito-κO)cobalt(II)]
_journal_coeditor_code           GK2227
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m85
_journal_paper_doi               10.1107/S1600536809039415
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (N O2)2 (C12 H12 N6)2]'
_chemical_formula_moiety         'C24 H24 Co N14 O4'
_chemical_formula_sum            'C24 H24 Co N14 O4'
_chemical_formula_weight         631.50
_chemical_name_systematic
;
Poly[bis[μ₂-1,4-bis(1,2,4-triazol-1-ylmethyl)benzene-
κ²N⁴:N^4'^]bis(nitrito-κO)cobalt(II)]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.390(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3037(13)
_cell_length_b                   20.376(3)
_cell_length_c                   8.4261(11)
_cell_measurement_reflns_used    5616
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     1380.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15379
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_correction_T_min  0.8064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0410
_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)+(0.0436P)²+0.7485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                2768
_reflns_number_total             3152
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2227.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' 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).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' 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).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224622
_cod_database_fobs_code          2224622
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_type_symbol
_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
Co Co1 0.0000 0.5000 0.5000 0.02085(12) Uani d S 1 . .
O O1 0.25015(18) 0.50405(7) 0.6333(2) 0.0350(4) Uani d . 1 . .
O O2 0.48900(19) 0.54314(9) 0.7278(2) 0.0461(4) Uani d . 1 . .
N N1 0.1620(2) 0.57944(8) 0.0939(2) 0.0273(4) Uani d . 1 . .
N N2 -0.0036(2) 0.58502(11) 0.0290(2) 0.0412(5) Uani d . 1 . .
N N3 0.0484(2) 0.54604(8) 0.2865(2) 0.0257(3) Uani d . 1 . .
N N4 0.8222(2) 0.83452(8) 0.2102(2) 0.0274(4) Uani d . 1 . .
N N5 0.9542(2) 0.80233(9) 0.1784(2) 0.0349(4) Uani d . 1 . .
N N6 0.93982(19) 0.90596(8) 0.08323(19) 0.0253(3) Uani d . 1 . .
N N7 0.3509(2) 0.54893(10) 0.6299(2) 0.0425(5) Uani d . 1 . .
C C1 0.3965(2) 0.65065(10) 0.0737(2) 0.0282(4) Uani d . 1 . .
C C2 0.5418(3) 0.63661(11) 0.1894(3) 0.0343(5) Uani d . 1 . .
H H2A 0.5699 0.5923 0.2188 0.041 Uiso calc R 1 . .
C C3 0.6470(3) 0.68667(11) 0.2632(3) 0.0339(5) Uani d . 1 . .
H H3A 0.7471 0.6762 0.3419 0.041 Uiso calc R 1 . .
C C4 0.6084(3) 0.75136(10) 0.2239(2) 0.0289(4) Uani d . 1 . .
C C5 0.4628(3) 0.76574(11) 0.1061(3) 0.0376(5) Uani d . 1 . .
H H5A 0.4353 0.8101 0.0766 0.045 Uiso calc R 1 . .
C C6 0.3576(3) 0.71570(11) 0.0315(3) 0.0364(5) Uani d . 1 . .
H H6A 0.2585 0.7260 -0.0488 0.044 Uiso calc R 1 . .
C C7 0.2823(3) 0.59545(11) -0.0029(3) 0.0333(5) Uani d . 1 . .
H H7A 0.2214 0.6082 -0.1151 0.040 Uiso calc R 1 . .
H H7B 0.3494 0.5560 -0.0112 0.040 Uiso calc R 1 . .
C C8 0.7201(3) 0.80549(11) 0.3108(3) 0.0370(5) Uani d . 1 . .
H H8A 0.6508 0.8403 0.3425 0.044 Uiso calc R 1 . .
H H8B 0.7939 0.7877 0.4125 0.044 Uiso calc R 1 . .
C C9 -0.0655(3) 0.56403(12) 0.1496(3) 0.0371(5) Uani d . 1 . .
H H9A -0.1817 0.5618 0.1406 0.044 Uiso calc R 1 . .
C C10 0.1907(3) 0.55662(11) 0.2456(2) 0.0312(5) Uani d . 1 . .
H H10A 0.2979 0.5489 0.3153 0.037 Uiso calc R 1 . .
C C11 1.0198(3) 0.84752(10) 0.1016(3) 0.0317(5) Uani d . 1 . .
H H11A 1.1157 0.8397 0.0621 0.038 Uiso calc R 1 . .
C C12 0.8157(2) 0.89541(10) 0.1543(2) 0.0269(4) Uani d . 1 . .
H H12A 0.7344 0.9270 0.1635 0.032 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Co1 O1 3_566 . 180.0 yes
O1 Co1 N6 3_566 2_645 94.01(6) ?
O1 Co1 N6 . 2_645 85.99(6) yes
O1 Co1 N6 3_566 4_476 85.99(6) ?
O1 Co1 N6 . 4_476 94.01(6) ?
N6 Co1 N6 2_645 4_476 180.00(8) yes
O1 Co1 N3 3_566 . 86.30(6) ?
O1 Co1 N3 . . 93.70(6) yes
N6 Co1 N3 2_645 . 90.52(6) yes
N6 Co1 N3 4_476 . 89.48(6) ?
O1 Co1 N3 3_566 3_566 93.70(6) ?
O1 Co1 N3 . 3_566 86.30(6) ?
N6 Co1 N3 2_645 3_566 89.48(6) ?
N6 Co1 N3 4_476 3_566 90.52(6) ?
N3 Co1 N3 . 3_566 180.00(8) yes
N7 O1 Co1 . . 126.67(14) ?
C10 N1 N2 . . 109.92(16) ?
C10 N1 C7 . . 128.82(18) ?
N2 N1 C7 . . 121.23(17) ?
C9 N2 N1 . . 102.28(17) ?
C10 N3 C9 . . 102.35(17) ?
C10 N3 Co1 . . 130.55(14) ?
C9 N3 Co1 . . 126.63(14) ?
C12 N4 N5 . . 110.21(16) ?
C12 N4 C8 . . 127.34(18) ?
N5 N4 C8 . . 122.01(17) ?
C11 N5 N4 . . 102.19(17) ?
C12 N6 C11 . . 102.66(16) ?
C12 N6 Co1 . 2_655 124.14(13) ?
C11 N6 Co1 . 2_655 132.60(13) ?
O2 N7 O1 . . 115.52(19) ?
C2 C1 C6 . . 119.04(19) ?
C2 C1 C7 . . 119.60(19) ?
C6 C1 C7 . . 121.36(19) ?
C1 C2 C3 . . 120.5(2) ?
C1 C2 H2A . . 119.7 ?
C3 C2 H2A . . 119.7 ?
C4 C3 C2 . . 120.9(2) ?
C4 C3 H3A . . 119.6 ?
C2 C3 H3A . . 119.6 ?
C3 C4 C5 . . 118.83(19) ?
C3 C4 C8 . . 120.3(2) ?
C5 C4 C8 . . 120.85(19) ?
C6 C5 C4 . . 120.4(2) ?
C6 C5 H5A . . 119.8 ?
C4 C5 H5A . . 119.8 ?
C5 C6 C1 . . 120.3(2) ?
C5 C6 H6A . . 119.8 ?
C1 C6 H6A . . 119.8 ?
N1 C7 C1 . . 111.64(17) ?
N1 C7 H7A . . 109.3 ?
C1 C7 H7A . . 109.3 ?
N1 C7 H7B . . 109.3 ?
C1 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
N4 C8 C4 . . 112.87(17) ?
N4 C8 H8A . . 109.0 ?
C4 C8 H8A . . 109.0 ?
N4 C8 H8B . . 109.0 ?
C4 C8 H8B . . 109.0 ?
H8A C8 H8B . . 107.8 ?
N2 C9 N3 . . 115.02(19) ?
N2 C9 H9A . . 122.5 ?
N3 C9 H9A . . 122.5 ?
N3 C10 N1 . . 110.43(18) ?
N3 C10 H10A . . 124.8 ?
N1 C10 H10A . . 124.8 ?
N5 C11 N6 . . 114.82(18) ?
N5 C11 H11A . . 122.6 ?
N6 C11 H11A . . 122.6 ?
N4 C12 N6 . . 110.11(17) ?
N4 C12 H12A . . 124.9 ?
N6 C12 H12A . . 124.9 ?
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 O1 3_566 2.1031(15) ?
Co1 O1 . 2.1031(15) yes
Co1 N6 2_645 2.1418(16) yes
Co1 N6 4_476 2.1418(16) ?
Co1 N3 . 2.1530(16) yes
Co1 N3 3_566 2.1530(16) ?
O1 N7 . 1.245(2) ?
O2 N7 . 1.240(2) ?
N1 C10 . 1.325(3) ?
N1 N2 . 1.353(2) ?
N1 C7 . 1.475(2) ?
N2 C9 . 1.319(3) ?
N3 C10 . 1.328(2) ?
N3 C9 . 1.348(3) ?
N4 C12 . 1.324(3) ?
N4 N5 . 1.360(2) ?
N4 C8 . 1.465(3) ?
N5 C11 . 1.319(3) ?
N6 C12 . 1.331(2) ?
N6 C11 . 1.353(3) ?
N6 Co1 2_655 2.1418(16) ?
C1 C2 . 1.380(3) ?
C1 C6 . 1.389(3) ?
C1 C7 . 1.509(3) ?
C2 C3 . 1.385(3) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.377(3) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.391(3) ?
C4 C8 . 1.509(3) ?
C5 C6 . 1.387(3) ?
C5 H5A . 0.9500 ?
C6 H6A . 0.9500 ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 H9A . 0.9500 ?
C10 H10A . 0.9500 ?
C11 H11A . 0.9500 ?
C12 H12A . 0.9500 ?
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N6 Co1 O1 N7 2_645 . . . 126.75(19) ?
N6 Co1 O1 N7 4_476 . . . -53.25(19) ?
N3 Co1 O1 N7 . . . . 36.48(19) ?
N3 Co1 O1 N7 3_566 . . . -143.52(19) ?
C10 N1 N2 C9 . . . . -0.5(2) ?
C7 N1 N2 C9 . . . . 177.54(19) ?
O1 Co1 N3 C10 3_566 . . . -165.51(19) ?
O1 Co1 N3 C10 . . . . 14.49(19) ?
N6 Co1 N3 C10 2_645 . . . -71.53(19) ?
N6 Co1 N3 C10 4_476 . . . 108.47(19) ?
O1 Co1 N3 C9 3_566 . . . 5.24(18) ?
O1 Co1 N3 C9 . . . . -174.76(18) ?
N6 Co1 N3 C9 2_645 . . . 99.22(18) ?
N6 Co1 N3 C9 4_476 . . . -80.78(18) ?
C12 N4 N5 C11 . . . . -0.5(2) ?
C8 N4 N5 C11 . . . . -173.46(18) ?
Co1 O1 N7 O2 . . . . 175.00(14) ?
C6 C1 C2 C3 . . . . 0.3(3) ?
C7 C1 C2 C3 . . . . -178.94(19) ?
C1 C2 C3 C4 . . . . 0.6(3) ?
C2 C3 C4 C5 . . . . -1.2(3) ?
C2 C3 C4 C8 . . . . 177.2(2) ?
C3 C4 C5 C6 . . . . 0.9(3) ?
C8 C4 C5 C6 . . . . -177.4(2) ?
C4 C5 C6 C1 . . . . 0.0(3) ?
C2 C1 C6 C5 . . . . -0.6(3) ?
C7 C1 C6 C5 . . . . 178.6(2) ?
C10 N1 C7 C1 . . . . -63.3(3) ?
N2 N1 C7 C1 . . . . 119.1(2) ?
C2 C1 C7 N1 . . . . 88.2(2) ?
C6 C1 C7 N1 . . . . -91.0(2) ?
C12 N4 C8 C4 . . . . 115.1(2) ?
N5 N4 C8 C4 . . . . -73.2(3) ?
C3 C4 C8 N4 . . . . 104.3(2) ?
C5 C4 C8 N4 . . . . -77.4(3) ?
N1 N2 C9 N3 . . . . 0.5(3) ?
C10 N3 C9 N2 . . . . -0.3(3) ?
Co1 N3 C9 N2 . . . . -173.14(16) ?
C9 N3 C10 N1 . . . . 0.0(2) ?
Co1 N3 C10 N1 . . . . 172.41(13) ?
N2 N1 C10 N3 . . . . 0.3(3) ?
C7 N1 C10 N3 . . . . -177.51(18) ?
N4 N5 C11 N6 . . . . 0.4(2) ?
C12 N6 C11 N5 . . . . -0.1(2) ?
Co1 N6 C11 N5 2_655 . . . 170.93(14) ?
N5 N4 C12 N6 . . . . 0.5(2) ?
C8 N4 C12 N6 . . . . 172.95(18) ?
C11 N6 C12 N4 . . . . -0.2(2) ?
Co1 N6 C12 N4 2_655 . . . -172.27(12) ?
