#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:48:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179816 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/12/7011298.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_7011298
loop_
_publ_author_name
'Banfi, Stefano'
'Carlucci, Lucia'
'Caruso, Enrico'
'Ciani, Gianfranco'
'Proserpio, Davide M.'
_publ_section_title
;
 Using long bis(4-pyridyl) ligands designed for the self-assembly of
 coordination frameworks and architectures
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2714
_journal_paper_doi               10.1039/b110189g
_journal_year                    2002
_chemical_formula_sum            'C22 H18 Co N6 O10'
_chemical_formula_weight         585.35
_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
_cell_angle_alpha                112.498(2)
_cell_angle_beta                 93.738(2)
_cell_angle_gamma                112.770(2)
_cell_formula_units_Z            2
_cell_length_a                   11.359(2)
_cell_length_b                   11.765(2)
_cell_length_c                   11.928(2)
_cell_measurement_reflns_used    1622
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.
_cell_measurement_theta_min      3.
_cell_volume                     1314.7(4)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.788
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10202
_diffrn_reflns_theta_full        24.28
_diffrn_reflns_theta_max         24.28
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.720
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_obs          0.1202
_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)+(0.1036P)²+34.4743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3533
_refine_ls_wR_factor_obs         0.3453
_reflns_number_observed          2702
_reflns_number_total             3368
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110189g.txt
_cod_data_source_block           2
_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_database_code               7011298
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        20
#END Tags that were not found in dictionaries
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
Co Co -0.11032(18) 0.34747(17) 0.70951(17) 0.0331(6) Uani 1 1 d . . .
N1 N -0.2107(12) 0.1293(11) 0.6053(11) 0.044(3) Uani 1 1 d . . .
C2 C -0.3225(19) 0.0523(17) 0.6204(18) 0.073(6) Uani 1 1 d . . .
H2 H -0.3571 0.0958 0.6823 0.088 Uiso 1 1 calc R . .
C3 C -0.3929(18) -0.0901(17) 0.5500(17) 0.073(6) Uani 1 1 d . . .
H3 H -0.4708 -0.1408 0.5650 0.088 Uiso 1 1 calc R . .
C4 C -0.3415(16) -0.1512(14) 0.4578(14) 0.047(4) Uani 1 1 d . . .
C5 C -0.230(2) -0.0753(15) 0.436(2) 0.086(8) Uani 1 1 d U . .
H5 H -0.1953 -0.1160 0.3727 0.103 Uiso 1 1 calc R . .
C6 C -0.1693(16) 0.0656(16) 0.5107(16) 0.064(5) Uani 1 1 d . . .
H6 H -0.0947 0.1187 0.4932 0.077 Uiso 1 1 calc R . .
C7 C -0.4714(13) -0.3536(14) 0.2743(14) 0.039(3) Uani 1 1 d . . .
C8 C -0.5292(13) -0.5089(13) 0.2166(13) 0.039(3) Uani 1 1 d . . .
C9 C -0.4893(15) -0.5737(14) 0.2778(14) 0.047(4) Uani 1 1 d . . .
H9 H -0.4266 -0.5224 0.3543 0.056 Uiso 1 1 calc R . .
C10 C -0.5452(15) -0.7146(14) 0.2222(14) 0.046(4) Uani 1 1 d . . .
H10 H -0.5181 -0.7596 0.2598 0.055 Uiso 1 1 calc R . .
C11 C -0.6419(14) -0.7907(13) 0.1098(14) 0.043(4) Uani 1 1 d . . .
C12 C -0.6809(15) -0.7276(14) 0.0495(14) 0.048(4) Uani 1 1 d . . .
H12 H -0.7452 -0.7794 -0.0259 0.057 Uiso 1 1 calc R . .
C13 C -0.6219(14) -0.5840(14) 0.1038(15) 0.045(4) Uani 1 1 d . . .
H13 H -0.6454 -0.5393 0.0635 0.054 Uiso 1 1 calc R . .
C14 C -0.6977(17) -0.9431(16) 0.0571(16) 0.054(4) Uani 1 1 d . . .
C15 C -0.8677(17) -1.1534(14) -0.0979(15) 0.051(4) Uani 1 1 d . . .
C16 C -0.9511(17) -1.2131(16) -0.0386(16) 0.059(5) Uani 1 1 d . . .
H16 H -0.9624 -1.1616 0.0377 0.071 Uiso 1 1 calc R . .
C17 C -1.0173(16) -1.3533(14) -0.0977(14) 0.048(4) Uani 1 1 d . . .
H17 H -1.0747 -1.3959 -0.0582 0.057 Uiso 1 1 calc R . .
C18 C -0.9231(15) -1.3690(15) -0.2601(14) 0.048(4) Uani 1 1 d . . .
H18 H -0.9122 -1.4224 -0.3357 0.058 Uiso 1 1 calc R . .
C19 C -0.8519(17) -1.2273(15) -0.2095(14) 0.054(4) Uani 1 1 d . . .
H19 H -0.7962 -1.1852 -0.2503 0.065 Uiso 1 1 calc R . .
N21 N -0.2458(10) 0.3499(9) 0.5235(10) 0.022(2) Uani 1 1 d . . .
O1 O -0.4838(10) -0.2907(9) 0.2179(10) 0.050(3) Uani 1 1 d . . .
O2 O -0.6639(13) -1.0067(11) 0.1018(12) 0.080(4) Uani 1 1 d . . .
O3 O -0.4012(11) -0.2946(9) 0.3939(9) 0.054(3) Uani 1 1 d . . .
O4 O -0.8018(12) -1.0101(9) -0.0464(9) 0.056(3) Uani 1 1 d . . .
N71 N -0.2074(13) 0.3420(12) 0.8535(12) 0.042(3) Uani 1 1 d D . .
C72 C -0.2638(15) 0.3267(15) 0.9219(15) 0.045(4) Uani 1 1 d D . .
C73 C -0.3465(16) 0.3051(17) 1.0097(16) 0.054(4) Uani 1 1 d D . .
H73A H -0.4301 0.3004 0.9814 0.080 Uiso 1 1 calc R . .
H73B H -0.3030 0.3803 1.0918 0.080 Uiso 1 1 calc R . .
H73C H -0.3601 0.2207 1.0128 0.080 Uiso 1 1 calc R . .
N81 N 0.032(3) -0.962(2) 0.255(3) 0.196(17) Uani 1 1 d D . .
C82 C 0.101(2) -0.854(2) 0.310(2) 0.090(7) Uani 1 1 d D . .
C83 C 0.178(2) -0.7043(18) 0.3881(19) 0.090(7) Uani 1 1 d D . .
H83A H 0.1328 -0.6733 0.4499 0.135 Uiso 1 1 calc R . .
H83B H 0.1861 -0.6578 0.3360 0.135 Uiso 1 1 calc R . .
H83C H 0.2636 -0.6844 0.4292 0.135 Uiso 1 1 calc R . .
N11 N 0.1235(13) 0.3455(12) 0.7682(13) 0.047(3) Uani 1 1 d . . .
O11 O 0.0395(11) 0.3468(11) 0.8371(14) 0.074(4) Uani 1 1 d . . .
O12 O 0.0857(12) 0.3435(11) 0.6621(12) 0.065(3) Uani 1 1 d . . .
O13 O 0.2255(11) 0.3491(12) 0.8053(13) 0.068(4) Uani 1 1 d . . .
N20 N -1.0072(12) -1.4333(11) -0.2052(11) 0.039(3) Uani 1 1 d . . .
O21 O -0.2810(11) 0.3577(11) 0.6226(10) 0.057(3) Uani 1 1 d . . .
O22 O -0.1321(11) 0.3516(10) 0.5256(9) 0.051(3) Uani 1 1 d . . .
O23 O -0.3070(14) 0.3514(16) 0.4366(13) 0.093(5) 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'
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
N71 Co N1 91.8(5) . . ?
N71 Co N20 93.9(5) . 1_676 ?
N1 Co N20 173.7(5) . 1_676 ?
N71 Co O21 85.2(5) . . ?
N1 Co O21 88.5(5) . . ?
N20 Co O21 89.4(4) 1_676 . ?
N71 Co O22 142.5(5) . . ?
N1 Co O22 85.8(4) . . ?
N20 Co O22 88.1(4) 1_676 . ?
O21 Co O22 57.3(4) . . ?
N71 Co O11 80.9(5) . . ?
N1 Co O11 94.7(5) . . ?
N20 Co O11 88.8(4) 1_676 . ?
O21 Co O11 165.8(5) . . ?
O22 Co O11 136.7(5) . . ?
N71 Co O12 137.7(5) . . ?
N1 Co O12 89.6(4) . . ?
N20 Co O12 87.9(4) 1_676 . ?
O21 Co O12 137.1(5) . . ?
O22 Co O12 79.8(5) . . ?
O11 Co O12 56.9(5) . . ?
C2 N1 C6 116.0(13) . . ?
C2 N1 Co 123.4(11) . . ?
C6 N1 Co 120.2(10) . . ?
N1 C2 C3 124.5(16) . . ?
C4 C3 C2 116.6(16) . . ?
C5 C4 C3 120.6(14) . . ?
C5 C4 O3 120.8(14) . . ?
C3 C4 O3 118.4(15) . . ?
C4 C5 C6 117.9(15) . . ?
N1 C6 C5 124.1(15) . . ?
O1 C7 O3 124.5(12) . . ?
O1 C7 C8 123.7(13) . . ?
O3 C7 C8 111.7(13) . . ?
C13 C8 C9 121.2(12) . . ?
C13 C8 C7 118.2(13) . . ?
C9 C8 C7 120.6(12) . . ?
C10 C9 C8 118.4(13) . . ?
C9 C10 C11 120.5(14) . . ?
C12 C11 C10 121.3(13) . . ?
C12 C11 C14 122.0(14) . . ?
C10 C11 C14 116.6(14) . . ?
C11 C12 C13 118.6(13) . . ?
C8 C13 C12 120.0(13) . . ?
O2 C14 O4 121.1(14) . . ?
O2 C14 C11 126.0(15) . . ?
O4 C14 C11 112.7(14) . . ?
C19 C15 C16 122.4(14) . . ?
C19 C15 O4 118.2(15) . . ?
C16 C15 O4 119.2(15) . . ?
C15 C16 C17 116.0(15) . . ?
N20 C17 C16 125.8(15) . . ?
N20 C18 C19 123.3(14) . . ?
C15 C19 C18 116.6(15) . . ?
O23 N21 O21 124.4(13) . . ?
O23 N21 O22 122.1(12) . . ?
O21 N21 O22 113.3(10) . . ?
C7 O3 C4 117.5(12) . . ?
C14 O4 C15 117.4(12) . . ?
C72 N71 Co 173.6(13) . . ?
N71 C72 C73 176.7(17) . . ?
N81 C82 C83 171(3) . . ?
O13 N11 O12 126.0(15) . . ?
O13 N11 O11 120.3(15) . . ?
O12 N11 O11 113.7(14) . . ?
N11 O11 Co 97.8(11) . . ?
N11 O12 Co 91.7(9) . . ?
C17 N20 C18 115.9(12) . . ?
C17 N20 Co 123.9(10) . 1_434 ?
C18 N20 Co 120.2(9) . 1_434 ?
N21 O21 Co 95.1(8) . . ?
N21 O22 Co 93.9(7) . . ?
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
Co N71 2.109(13) . ?
Co N1 2.131(11) . ?
Co N20 2.134(11) 1_676 ?
Co O21 2.205(11) . ?
Co O22 2.213(10) . ?
Co O11 2.213(14) . ?
Co O12 2.346(13) . ?
N1 C2 1.32(2) . ?
N1 C6 1.323(19) . ?
C2 C3 1.40(2) . ?
C3 C4 1.37(2) . ?
C4 C5 1.35(2) . ?
C4 O3 1.397(16) . ?
C5 C6 1.39(2) . ?
C7 O1 1.212(17) . ?
C7 O3 1.348(17) . ?
C7 C8 1.514(19) . ?
C8 C13 1.37(2) . ?
C8 C9 1.40(2) . ?
C9 C10 1.371(19) . ?
C10 C11 1.39(2) . ?
C11 C12 1.37(2) . ?
C11 C14 1.49(2) . ?
C12 C13 1.397(19) . ?
C14 O2 1.22(2) . ?
C14 O4 1.374(19) . ?
C15 C19 1.35(2) . ?
C15 C16 1.36(2) . ?
C15 O4 1.397(17) . ?
C16 C17 1.37(2) . ?
C17 N20 1.313(18) . ?
C18 N20 1.347(19) . ?
C18 C19 1.39(2) . ?
N21 O23 1.220(16) . ?
N21 O21 1.254(14) . ?
N21 O22 1.282(14) . ?
N71 C72 1.095(16) . ?
C72 C73 1.48(2) . ?
N81 C82 1.08(2) . ?
C82 C83 1.48(2) . ?
N11 O13 1.191(16) . ?
N11 O12 1.298(17) . ?
N11 O11 1.301(18) . ?
N20 Co 2.134(11) 1_434 ?
