#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:23:13 +0100 (vie 25 de mar de 2016) $
#$Revision: 179893 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/89/7018986.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_7018986
loop_
_publ_author_name
'Yang, Qian'
'Zhao, Jiong-Peng'
'Song, Wei-Chao'
'Bu, Xian-He'
_publ_section_title
;
 Two azido-bridged cobalt(ii) coordination polymers with nicotinate
 co-ligand: synthesis, structures and magnetic properties
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              6272
_journal_paper_doi               10.1039/c2dt30262d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C12 H10 Cl Co2 N5 O5'
_chemical_formula_weight         457.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   27.518(4)
_cell_length_b                   27.518(4)
_cell_length_c                   12.172(2)
_cell_measurement_reflns_used    22276
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.5
_cell_volume                     7982(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    DirectMethod
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22820
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0801P)²+179.2802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                2617
_reflns_number_total             3123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30262d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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      'R-3 '
_cod_database_code               7018986
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Co1 Co 0.16463(4) 0.88202(4) 0.90513(7) 0.0171(3) Uani 1 1 d .
Co2 Co 0.14428(5) 0.89553(4) 0.64462(9) 0.0284(3) Uani 1 1 d .
O4 O -0.0343(2) 0.7735(2) 1.1205(4) 0.0256(12) Uani 1 1 d .
O2 O 0.3332(2) 1.0899(2) 0.3080(4) 0.0250(12) Uani 1 1 d .
O3 O -0.0250(2) 0.7979(2) 1.2974(4) 0.0306(13) Uani 1 1 d .
O1 O 0.2772(3) 1.0977(2) 0.4300(4) 0.0294(13) Uani 1 1 d .
N4 N 0.2009(3) 0.9294(3) 0.5061(5) 0.0216(14) Uani 1 1 d .
N5 N 0.1293(2) 0.8876(2) 1.0558(5) 0.0198(13) Uani 1 1 d .
C2 C 0.2665(3) 1.0077(3) 0.3990(6) 0.0194(16) Uani 1 1 d .
C5 C 0.2286(3) 0.9845(3) 0.4851(6) 0.0210(16) Uani 1 1 d .
H5A H 0.2222 1.0082 0.5297 0.025 Uiso 1 1 calc R
C11 C 0.0523(3) 0.8481(3) 1.1807(6) 0.0199(15) Uani 1 1 d .
N1 N 0.1955(2) 0.8731(2) 0.7438(5) 0.0148(12) Uani 1 1 d .
C4 C 0.2474(4) 0.9164(3) 0.3541(7) 0.0307(19) Uani 1 1 d .
H4A H 0.2528 0.8918 0.3100 0.037 Uiso 1 1 calc R
N2 N 0.2463(3) 0.9072(3) 0.7356(6) 0.0343(17) Uani 1 1 d .
C13 C 0.0760(3) 0.8501(3) 1.0801(6) 0.0210(16) Uani 1 1 d .
H13A H 0.0541 0.8242 1.0267 0.025 Uiso 1 1 calc R
C8 C 0.1590(3) 0.9266(3) 1.1310(6) 0.0267(17) Uani 1 1 d .
H8A H 0.1956 0.9541 1.1141 0.032 Uiso 1 1 calc R
C1 C 0.2954(3) 1.0709(3) 0.3774(6) 0.0223(16) Uani 1 1 d .
C10 C 0.0835(3) 0.8877(3) 1.2587(6) 0.0296(19) Uani 1 1 d .
H10A H 0.0685 0.8877 1.3271 0.035 Uiso 1 1 calc R
C3 C 0.2765(3) 0.9731(3) 0.3331(6) 0.0257(17) Uani 1 1 d .
H3A H 0.3022 0.9877 0.2757 0.031 Uiso 1 1 calc R
C12 C -0.0078(3) 0.8026(3) 1.2007(6) 0.0201(16) Uani 1 1 d .
C9 C 0.1379(4) 0.9275(4) 1.2319(7) 0.036(2) Uani 1 1 d .
H9A H 0.1601 0.9549 1.2827 0.043 Uiso 1 1 calc R
C6 C 0.2103(3) 0.8962(3) 0.4411(6) 0.0241(17) Uani 1 1 d .
H6A H 0.1912 0.8578 0.4548 0.029 Uiso 1 1 calc R
N3 N 0.2922(5) 0.9370(4) 0.7312(9) 0.070(3) Uani 1 1 d .
Cl1 Cl 0.07789(10) 0.86087(10) 0.80350(19) 0.0430(6) Uani 1 1 d .
O1W O 0.0727(8) 0.9158(5) 0.5570(8) 0.163(7) Uani 1 1 d .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Cl Cl 0.1484 0.1585 '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
O4 Co1 O2 85.1(2) 12_667 8_665
O4 Co1 N5 88.6(2) 12_667 .
O2 Co1 N5 93.0(2) 8_665 .
O4 Co1 N1 176.5(2) 12_667 16_566
O2 Co1 N1 94.6(2) 8_665 16_566
N5 Co1 N1 94.9(2) . 16_566
O4 Co1 N1 92.4(2) 12_667 .
O2 Co1 N1 90.9(2) 8_665 .
N5 Co1 N1 176.0(2) . .
N1 Co1 N1 84.1(2) 16_566 .
O4 Co1 Cl1 87.71(16) 12_667 .
O2 Co1 Cl1 171.44(16) 8_665 .
N5 Co1 Cl1 91.50(17) . .
N1 Co1 Cl1 92.26(16) 16_566 .
N1 Co1 Cl1 84.74(16) . .
O1 Co2 O3 166.0(2) 11_456 12_667
O1 Co2 N4 92.4(2) 11_456 .
O3 Co2 N4 88.2(2) 12_667 .
O1 Co2 N1 97.5(2) 11_456 .
O3 Co2 N1 96.3(2) 12_667 .
N4 Co2 N1 97.2(2) . .
O1 Co2 Cl1 89.37(17) 11_456 .
O3 Co2 Cl1 89.37(17) 12_667 .
N4 Co2 Cl1 176.79(18) . .
N1 Co2 Cl1 85.15(16) . .
C12 O4 Co1 132.9(5) . 11_457
C1 O2 Co1 134.7(5) . 6_464
C12 O3 Co2 128.7(5) . 11_457
C1 O1 Co2 122.6(5) . 12_666
C6 N4 C5 118.0(6) . .
C6 N4 Co2 120.9(5) . .
C5 N4 Co2 121.1(5) . .
C8 N5 C13 117.6(6) . .
C8 N5 Co1 122.2(5) . .
C13 N5 Co1 120.1(5) . .
C3 C2 C5 119.2(7) . .
C3 C2 C1 121.1(7) . .
C5 C2 C1 119.8(7) . .
N4 C5 C2 122.5(7) . .
N4 C5 H5A 118.8 . .
C2 C5 H5A 118.8 . .
C10 C11 C13 119.1(7) . .
C10 C11 C12 122.4(7) . .
C13 C11 C12 118.4(7) . .
N2 N1 Co2 112.9(5) . .
N2 N1 Co1 118.6(5) . 16_566
Co2 N1 Co1 118.1(3) . 16_566
N2 N1 Co1 109.8(5) . .
Co2 N1 Co1 97.1(2) . .
Co1 N1 Co1 95.9(2) 16_566 .
C3 C4 C6 119.5(7) . .
C3 C4 H4A 120.3 . .
C6 C4 H4A 120.3 . .
N3 N2 N1 177.7(10) . .
N5 C13 C11 122.8(7) . .
N5 C13 H13A 118.6 . .
C11 C13 H13A 118.6 . .
N5 C8 C9 122.4(7) . .
N5 C8 H8A 118.8 . .
C9 C8 H8A 118.8 . .
O2 C1 O1 126.8(7) . .
O2 C1 C2 116.6(7) . .
O1 C1 C2 116.6(7) . .
C11 C10 C9 117.8(7) . .
C11 C10 H10A 121.1 . .
C9 C10 H10A 121.1 . .
C2 C3 C4 118.2(7) . .
C2 C3 H3A 120.9 . .
C4 C3 H3A 120.9 . .
O4 C12 O3 127.0(7) . .
O4 C12 C11 117.1(6) . .
O3 C12 C11 115.9(6) . .
C8 C9 C10 120.1(7) . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
N4 C6 C4 122.7(7) . .
N4 C6 H6A 118.7 . .
C4 C6 H6A 118.7 . .
Co1 Cl1 Co2 82.10(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.055(5) 12_667
Co1 O2 2.085(5) 8_665
Co1 N5 2.117(6) .
Co1 N1 2.173(6) 16_566
Co1 N1 2.201(6) .
Co1 Cl1 2.485(3) .
Co2 O1 2.021(5) 11_456
Co2 O3 2.031(5) 12_667
Co2 N4 2.165(6) .
Co2 N1 2.165(6) .
Co2 Cl1 2.499(3) .
O4 C12 1.242(9) .
O4 Co1 2.055(5) 11_457
O2 C1 1.235(9) .
O2 Co1 2.085(5) 6_464
O3 C12 1.251(9) .
O3 Co2 2.031(5) 11_457
O1 C1 1.255(9) .
O1 Co2 2.021(5) 12_666
N4 C6 1.329(10) .
N4 C5 1.337(9) .
N5 C8 1.334(10) .
N5 C13 1.338(9) .
C2 C3 1.374(11) .
C2 C5 1.388(10) .
C2 C1 1.529(10) .
C5 H5A 0.9300 .
C11 C10 1.374(11) .
C11 C13 1.376(10) .
C11 C12 1.513(10) .
N1 N2 1.239(10) .
N1 Co1 2.173(6) 16_566
C4 C3 1.376(11) .
C4 C6 1.380(11) .
C4 H4A 0.9300 .
N2 N3 1.111(12) .
C13 H13A 0.9300 .
C8 C9 1.365(11) .
C8 H8A 0.9300 .
C10 C9 1.379(12) .
C10 H10A 0.9300 .
C3 H3A 0.9300 .
C9 H9A 0.9300 .
C6 H6A 0.9300 .
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
O1 Co2 N4 C6 -29.0(6) 11_456 .
O3 Co2 N4 C6 165.0(6) 12_667 .
N1 Co2 N4 C6 68.9(6) . .
Cl1 Co2 N4 C6 -153(3) . .
O1 Co2 N4 C5 152.8(6) 11_456 .
O3 Co2 N4 C5 -13.2(6) 12_667 .
N1 Co2 N4 C5 -109.4(6) . .
Cl1 Co2 N4 C5 29(4) . .
O4 Co1 N5 C8 -52.3(6) 12_667 .
O2 Co1 N5 C8 32.7(6) 8_665 .
N1 Co1 N5 C8 127.6(6) 16_566 .
N1 Co1 N5 C8 -158(3) . .
Cl1 Co1 N5 C8 -140.0(6) . .
O4 Co1 N5 C13 130.2(6) 12_667 .
O2 Co1 N5 C13 -144.7(5) 8_665 .
N1 Co1 N5 C13 -49.8(6) 16_566 .
N1 Co1 N5 C13 25(4) . .
Cl1 Co1 N5 C13 42.6(5) . .
C6 N4 C5 C2 -0.4(11) . .
Co2 N4 C5 C2 177.9(5) . .
C3 C2 C5 N4 -0.4(11) . .
C1 C2 C5 N4 178.1(7) . .
O1 Co2 N1 N2 129.9(5) 11_456 .
O3 Co2 N1 N2 -52.5(5) 12_667 .
N4 Co2 N1 N2 36.5(5) . .
Cl1 Co2 N1 N2 -141.4(5) . .
O1 Co2 N1 Co1 -14.5(3) 11_456 16_566
O3 Co2 N1 Co1 163.1(3) 12_667 16_566
N4 Co2 N1 Co1 -107.9(3) . 16_566
Cl1 Co2 N1 Co1 74.3(3) . 16_566
O1 Co2 N1 Co1 -115.0(2) 11_456 .
O3 Co2 N1 Co1 62.5(2) 12_667 .
N4 Co2 N1 Co1 151.6(2) . .
Cl1 Co2 N1 Co1 -26.30(17) . .
O4 Co1 N1 N2 56.5(5) 12_667 .
O2 Co1 N1 N2 -28.7(5) 8_665 .
N5 Co1 N1 N2 162(3) . .
N1 Co1 N1 N2 -123.2(6) 16_566 .
Cl1 Co1 N1 N2 143.9(5) . .
O4 Co1 N1 Co2 -61.0(2) 12_667 .
O2 Co1 N1 Co2 -146.1(2) 8_665 .
N5 Co1 N1 Co2 44(3) . .
N1 Co1 N1 Co2 119.3(3) 16_566 .
Cl1 Co1 N1 Co2 26.47(17) . .
O4 Co1 N1 Co1 179.7(2) 12_667 16_566
O2 Co1 N1 Co1 94.6(2) 8_665 16_566
N5 Co1 N1 Co1 -75(3) . 16_566
N1 Co1 N1 Co1 0.0 16_566 16_566
Cl1 Co1 N1 Co1 -92.83(18) . 16_566
Co2 N1 N2 N3 167(27) . .
Co1 N1 N2 N3 -48(27) 16_566 .
Co1 N1 N2 N3 60(27) . .
C8 N5 C13 C11 -4.1(11) . .
Co1 N5 C13 C11 173.4(6) . .
C10 C11 C13 N5 3.0(12) . .
C12 C11 C13 N5 -178.0(7) . .
C13 N5 C8 C9 3.2(12) . .
Co1 N5 C8 C9 -174.4(7) . .
Co1 O2 C1 O1 -1.6(12) 6_464 .
Co1 O2 C1 C2 176.4(5) 6_464 .
Co2 O1 C1 O2 55.1(10) 12_666 .
Co2 O1 C1 C2 -123.0(6) 12_666 .
C3 C2 C1 O2 -9.4(10) . .
C5 C2 C1 O2 172.1(7) . .
C3 C2 C1 O1 168.8(7) . .
C5 C2 C1 O1 -9.6(10) . .
C13 C11 C10 C9 -0.7(12) . .
C12 C11 C10 C9 -179.7(8) . .
C5 C2 C3 C4 1.2(11) . .
C1 C2 C3 C4 -177.3(7) . .
C6 C4 C3 C2 -1.2(12) . .
Co1 O4 C12 O3 13.8(12) 11_457 .
Co1 O4 C12 C11 -167.6(5) 11_457 .
Co2 O3 C12 O4 -11.3(12) 11_457 .
Co2 O3 C12 C11 170.1(5) 11_457 .
C10 C11 C12 O4 171.1(7) . .
C13 C11 C12 O4 -7.9(10) . .
C10 C11 C12 O3 -10.1(11) . .
C13 C11 C12 O3 170.9(7) . .
N5 C8 C9 C10 -1.1(14) . .
C11 C10 C9 C8 -0.2(13) . .
C5 N4 C6 C4 0.3(11) . .
Co2 N4 C6 C4 -177.9(6) . .
C3 C4 C6 N4 0.5(13) . .
O4 Co1 Cl1 Co2 69.88(16) 12_667 .
O2 Co1 Cl1 Co2 36.8(11) 8_665 .
N5 Co1 Cl1 Co2 158.44(17) . .
N1 Co1 Cl1 Co2 -106.65(16) 16_566 .
N1 Co1 Cl1 Co2 -22.76(16) . .
O1 Co2 Cl1 Co1 120.68(18) 11_456 .
O3 Co2 Cl1 Co1 -73.25(17) 12_667 .
N4 Co2 Cl1 Co1 -115(3) . .
N1 Co2 Cl1 Co1 23.15(16) . .
