#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/33/7003312.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_7003312
loop_
_publ_author_name
'Mondal, Kartik Chandra'
'Sengupta, Oindrila'
'Nethaji, Munirathinam'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 Assembling metals (CoII and MnII) with pyridylcarboxylates in the
 presence of azide: synthesis, structural aspects and magnetic behavior
 of three coordination polymers
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              767
_journal_page_last               775
_journal_paper_doi               10.1039/b715460g
_journal_year                    2008
_chemical_formula_moiety         'C18 H12 Co1.50 N6 O6'
_chemical_formula_sum            'C18 H12 Co1.5 N6 O6'
_chemical_formula_weight         496.73
_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                112.634(2)
_cell_angle_beta                 100.312(2)
_cell_angle_gamma                108.048(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6797(9)
_cell_length_b                   11.4092(12)
_cell_length_c                   12.0602(19)
_cell_measurement_temperature    293(2)
_cell_volume                     985.7(2)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10094
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.8360
_exptl_absorpt_correction_T_min  0.7679
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             501
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.096
_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     286
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0359
_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)+(0.0653P)²+1.1064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                3294
_reflns_number_total             3735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715460g.txt
_cod_data_source_block           Complex1
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C18 H12 Co1.50 N6 O6'
_cod_database_code               7003312
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
Co1 Co 0.06964(5) 0.33474(4) 0.21080(4) 0.01967(14) Uani 1 1 d . . .
Co2 Co 0.0000 0.5000 0.0000 0.01865(16) Uani 1 2 d S . .
O1 O -0.0704(3) 0.1879(2) 0.0200(2) 0.0261(5) Uani 1 1 d . . .
O2 O -0.0054(3) 0.3002(2) -0.0947(2) 0.0257(5) Uani 1 1 d . . .
O3 O 0.1988(3) 0.4703(2) 0.40630(19) 0.0254(5) Uani 1 1 d . . .
C1 C -0.0474(4) 0.1947(3) -0.0784(3) 0.0212(6) Uani 1 1 d . . .
N2 N 0.0685(4) 0.6019(3) 0.2777(3) 0.0325(7) Uani 1 1 d . . .
N5 N 0.0892(3) 0.1737(3) 0.2574(2) 0.0240(5) Uani 1 1 d . . .
N4 N -0.1758(3) 0.2870(3) 0.2466(2) 0.0244(6) Uani 1 1 d . . .
O4 O 0.2842(3) 0.3382(3) 0.1493(2) 0.0375(6) Uani 1 1 d . . .
N6 N 0.2698(3) 0.5970(3) 0.0281(2) 0.0259(6) Uani 1 1 d . . .
O6 O 0.5339(3) 0.5265(3) 0.2614(3) 0.0483(7) Uani 1 1 d . . .
C2 C 0.0863(4) 0.0565(3) 0.1699(3) 0.0205(6) Uani 1 1 d . . .
H2 H 0.0955 0.0524 0.0930 0.025 Uiso 1 1 calc R . .
C3 C 0.4317(4) 0.4126(4) 0.1631(3) 0.0292(7) Uani 1 1 d . . .
C4 C 0.3333(4) 0.5591(3) -0.0672(3) 0.0251(7) Uani 1 1 d . . .
H4 H 0.2618 0.4800 -0.1443 0.030 Uiso 1 1 calc R . .
C5 C -0.0703(4) 0.0598(3) -0.1874(3) 0.0229(6) Uani 1 1 d . . .
C6 C -0.3099(5) 0.1630(4) 0.1692(3) 0.0370(8) Uani 1 1 d . . .
H6 H -0.3025 0.1048 0.0931 0.044 Uiso 1 1 calc R . .
C7 C -0.1909(4) 0.3680(3) 0.3548(3) 0.0229(6) Uani 1 1 d . . .
H7 H -0.1017 0.4561 0.4078 0.027 Uiso 1 1 calc R . .
C8 C -0.3310(4) 0.3290(3) 0.3929(3) 0.0243(6) Uani 1 1 d . . .
C9 C 0.4995(4) 0.3670(3) 0.0553(3) 0.0279(7) Uani 1 1 d . . .
C10 C 0.3295(4) 0.5806(3) 0.4774(3) 0.0269(7) Uani 1 1 d . . .
N3 N 0.0723(6) 0.6905(4) 0.3672(3) 0.0633(12) Uani 1 1 d . . .
C11 C -0.4665(4) 0.2015(4) 0.3119(3) 0.0385(9) Uani 1 1 d . . .
H11 H -0.5630 0.1721 0.3343 0.046 Uiso 1 1 calc R . .
C12 C 0.3929(5) 0.2497(4) -0.0602(4) 0.0419(9) Uani 1 1 d . . .
H12 H 0.2805 0.1968 -0.0703 0.050 Uiso 1 1 calc R . .
C13 C 0.3756(4) 0.7082(4) 0.1399(3) 0.0363(8) Uani 1 1 d . . .
H13 H 0.3341 0.7333 0.2074 0.044 Uiso 1 1 calc R . .
C14 C -0.0685(6) 0.0491(4) -0.3051(3) 0.0452(10) Uani 1 1 d . . .
H14 H -0.0585 0.1242 -0.3211 0.054 Uiso 1 1 calc R . .
C15 C 0.4552(5) 0.2126(4) -0.1592(4) 0.0480(10) Uani 1 1 d . . .
H15 H 0.3851 0.1355 -0.2380 0.058 Uiso 1 1 calc R . .
C16 C -0.4577(5) 0.1173(4) 0.1966(3) 0.0447(10) Uani 1 1 d . . .
H16 H -0.5495 0.0321 0.1390 0.054 Uiso 1 1 calc R . .
N1 N 0.0637(3) 0.5076(3) 0.1849(2) 0.0237(5) Uani 1 1 d . . .
O7 O 0.4612(4) 0.6276(3) 0.4504(3) 0.0565(9) Uani 1 1 d . . .
C17 C 0.0819(7) 0.0746(4) 0.3987(4) 0.0563(13) Uani 1 1 d . . .
H17 H 0.0868 0.0855 0.4799 0.068 Uiso 1 1 calc R . .
C18 C 0.0879(6) 0.1822(4) 0.3708(3) 0.0391(9) Uani 1 1 d . . .
H18 H 0.0911 0.2635 0.4332 0.047 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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O3 175.36(8) . . ?
O1 Co1 O4 83.24(9) . . ?
O3 Co1 O4 99.56(9) . . ?
O1 Co1 N1 94.55(9) . . ?
O3 Co1 N1 89.00(9) . . ?
O4 Co1 N1 93.30(10) . . ?
O1 Co1 N5 91.23(9) . . ?
O3 Co1 N5 85.21(9) . . ?
O4 Co1 N5 87.64(10) . . ?
N1 Co1 N5 174.22(9) . . ?
O1 Co1 N4 87.37(9) . . ?
O3 Co1 N4 89.41(9) . . ?
O4 Co1 N4 168.62(10) . . ?
N1 Co1 N4 93.85(10) . . ?
N5 Co1 N4 86.14(10) . . ?
O2 Co2 O2 180.00(12) . 2_565 ?
O2 Co2 N6 91.08(9) . . ?
O2 Co2 N6 88.92(9) 2_565 . ?
O2 Co2 N6 88.92(9) . 2_565 ?
O2 Co2 N6 91.08(9) 2_565 2_565 ?
N6 Co2 N6 180.00(14) . 2_565 ?
O2 Co2 N1 93.21(9) . . ?
O2 Co2 N1 86.79(9) 2_565 . ?
N6 Co2 N1 90.43(10) . . ?
N6 Co2 N1 89.57(10) 2_565 . ?
O2 Co2 N1 86.79(9) . 2_565 ?
O2 Co2 N1 93.21(9) 2_565 2_565 ?
N6 Co2 N1 89.57(10) . 2_565 ?
N6 Co2 N1 90.43(10) 2_565 2_565 ?
N1 Co2 N1 180.0 . 2_565 ?
C1 O1 Co1 127.83(19) . . ?
C1 O2 Co2 134.31(19) . . ?
C10 O3 Co1 138.8(2) . . ?
O2 C1 O1 127.4(3) . . ?
O2 C1 C5 116.6(3) . . ?
O1 C1 C5 116.0(3) . . ?
N3 N2 N1 178.9(4) . . ?
C2 N5 C18 117.7(3) . . ?
C2 N5 Co1 121.1(2) . . ?
C18 N5 Co1 120.8(2) . . ?
C7 N4 C6 116.7(3) . . ?
C7 N4 Co1 122.1(2) . . ?
C6 N4 Co1 120.4(2) . . ?
C3 O4 Co1 144.9(2) . . ?
C13 N6 C4 118.1(3) . . ?
C13 N6 Co2 119.4(2) . . ?
C4 N6 Co2 122.2(2) . . ?
N5 C2 C5 123.7(3) . 2 ?
O4 C3 O6 125.9(3) . . ?
O4 C3 C9 118.5(3) . . ?
O6 C3 C9 115.6(3) . . ?
N6 C4 C9 122.7(3) . 2_665 ?
C14 C5 C2 117.6(3) . 2 ?
C14 C5 C1 121.7(3) . . ?
C2 C5 C1 120.6(3) 2 . ?
N4 C6 C16 123.4(3) . . ?
N4 C7 C8 124.0(3) . . ?
C11 C8 C7 118.1(3) . . ?
C11 C8 C10 121.1(3) . 2_566 ?
C7 C8 C10 120.7(3) . 2_566 ?
C4 C9 C12 118.6(3) 2_665 . ?
C4 C9 C3 121.5(3) 2_665 . ?
C12 C9 C3 120.0(3) . . ?
O3 C10 O7 126.4(3) . . ?
O3 C10 C8 117.8(3) . 2_566 ?
O7 C10 C8 115.8(3) . 2_566 ?
C8 C11 C16 119.3(3) . . ?
C15 C12 C9 119.1(3) . . ?
N6 C13 C15 122.6(3) . 2_665 ?
C17 C14 C5 119.0(3) 2 . ?
C12 C15 C13 118.9(3) . 2_665 ?
C6 C16 C11 118.4(3) . . ?
N2 N1 Co1 114.4(2) . . ?
N2 N1 Co2 121.1(2) . . ?
Co1 N1 Co2 123.28(11) . . ?
C14 C17 C18 119.5(3) 2 . ?
N5 C18 C17 122.3(3) . . ?
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 O1 2.086(2) . ?
Co1 O3 2.093(2) . ?
Co1 O4 2.119(2) . ?
Co1 N1 2.127(3) . ?
Co1 N5 2.162(2) . ?
Co1 N4 2.194(3) . ?
Co2 O2 2.101(2) . ?
Co2 O2 2.101(2) 2_565 ?
Co2 N6 2.155(3) . ?
Co2 N6 2.155(3) 2_565 ?
Co2 N1 2.160(3) . ?
Co2 N1 2.160(3) 2_565 ?
O1 C1 1.265(4) . ?
O2 C1 1.247(4) . ?
O3 C10 1.242(4) . ?
C1 C5 1.516(4) . ?
N2 N3 1.147(4) . ?
N2 N1 1.200(4) . ?
N5 C2 1.336(4) . ?
N5 C18 1.336(4) . ?
N4 C7 1.335(4) . ?
N4 C6 1.343(4) . ?
O4 C3 1.237(4) . ?
N6 C13 1.338(4) . ?
N6 C4 1.343(4) . ?
O6 C3 1.267(4) . ?
C2 C5 1.391(4) 2 ?
C3 C9 1.500(4) . ?
C4 C9 1.383(4) 2_665 ?
C5 C14 1.381(4) . ?
C5 C2 1.391(4) 2 ?
C6 C16 1.378(5) . ?
C7 C8 1.382(4) . ?
C8 C11 1.374(5) . ?
C8 C10 1.501(4) 2_566 ?
C9 C4 1.383(4) 2_665 ?
C9 C12 1.387(5) . ?
C10 O7 1.261(4) . ?
C10 C8 1.501(4) 2_566 ?
C11 C16 1.385(5) . ?
C12 C15 1.373(5) . ?
C13 C15 1.386(5) 2_665 ?
C14 C17 1.381(5) 2 ?
C15 C13 1.386(5) 2_665 ?
C17 C14 1.381(5) 2 ?
C17 C18 1.381(5) . ?
