#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:51:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179309 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/06/4320638.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_4320638
loop_
_publ_author_name
'Yen-Hsiang Liu'
'Hui-Lien Tsai'
'Yi-Long Lu'
'Yuh-Sheng Wen'
'Ju-Chun Wang'
'Kuang-Lieh Lu'
_publ_section_title
;
 Assembly of a Robust, Thermally Stable Porous Cobalt(II) Nicotinate
 Framework Based on a Dicobalt Carboxylate Unit
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6426
_journal_page_last               6431
_journal_paper_doi               10.1021/ic010528k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C24 H18 Co2 N4 O9'
_chemical_formula_weight         624.28
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2001-05-01T09:10:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                107.06(2)
_cell_angle_beta                 102.39(2)
_cell_angle_gamma                111.105(16)
_cell_formula_units_Z            2
_cell_length_a                   10.507(3)
_cell_length_b                   11.824(2)
_cell_length_c                   14.113(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1459.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5123
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0027(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0941P)²+1.4576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.149
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                4015
_reflns_number_total             5123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010528k_2.cif
_cod_data_source_block           conico2
_cod_original_cell_volume        1459.5(6)
_cod_database_code               4320638
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 0.19323(6) 0.49038(5) 0.21212(4) 0.02512(19) Uani 1 1 d . . .
Co2 Co 0.55007(6) 0.76927(5) 0.31098(4) 0.02503(19) Uani 1 1 d . . .
N11 N 0.7193(4) 0.7465(3) 0.2506(3) 0.0300(8) Uani 1 1 d . . .
N21 N 0.3333(4) 1.0184(3) 0.6320(3) 0.0309(8) Uani 1 1 d . . .
N31 N 0.1673(4) 0.3359(3) 0.2669(3) 0.0323(8) Uani 1 1 d . . .
N41 N 0.0372(4) 0.5724(3) -0.1566(3) 0.0290(8) Uani 1 1 d . . .
O11 O 0.8370(3) 0.6357(3) -0.0596(2) 0.0351(7) Uani 1 1 d . . .
O12 O 0.6096(4) 0.5872(4) -0.0696(3) 0.0578(11) Uani 1 1 d . . .
O21 O 0.2167(3) 0.6109(3) 0.3589(2) 0.0324(7) Uani 1 1 d . . .
O22 O 0.4009(3) 0.7992(3) 0.3810(2) 0.0362(7) Uani 1 1 d . . .
O31 O 0.3325(4) 0.2157(3) 0.5438(2) 0.0385(7) Uani 1 1 d . . .
O32 O 0.4039(4) 0.4302(3) 0.5760(3) 0.0582(11) Uani 1 1 d . . .
O41 O 0.2150(3) 0.6345(3) 0.1501(2) 0.0339(7) Uani 1 1 d . . .
O42 O 0.4429(3) 0.7523(3) 0.1619(2) 0.0319(7) Uani 1 1 d . . .
C11 C 0.8562(5) 0.7867(5) 0.3132(3) 0.0374(10) Uani 1 1 d . . .
H11A H 0.8802 0.822 0.3864 0.045 Uiso 1 1 calc R . .
C12 C 0.9628(5) 0.7780(5) 0.2740(4) 0.0405(11) Uani 1 1 d . . .
H12A H 1.0554 0.8029 0.32 0.049 Uiso 1 1 calc R . .
C13 C 0.9311(5) 0.7321(5) 0.1658(4) 0.0359(10) Uani 1 1 d . . .
H13A H 1.0031 0.7296 0.1379 0.043 Uiso 1 1 calc R . .
C14 C 0.7909(4) 0.6901(4) 0.1001(3) 0.0287(9) Uani 1 1 d . . .
C15 C 0.6891(4) 0.6983(4) 0.1464(3) 0.0315(9) Uani 1 1 d . . .
H15A H 0.5939 0.6684 0.1019 0.038 Uiso 1 1 calc R . .
C16 C 0.7427(4) 0.6337(4) -0.0195(3) 0.0314(9) Uani 1 1 d . . .
C21 C 0.2655(7) 0.9556(5) 0.6842(4) 0.0567(15) Uani 1 1 d . . .
H21B H 0.2637 1.0058 0.748 0.068 Uiso 1 1 calc R . .
C22 C 0.1984(10) 0.8211(6) 0.6482(6) 0.087(3) Uani 1 1 d . . .
H22A H 0.1485 0.7809 0.6856 0.104 Uiso 1 1 calc R . .
C23 C 0.2045(8) 0.7440(5) 0.5555(5) 0.0646(18) Uani 1 1 d . . .
H23A H 0.1592 0.6519 0.53 0.078 Uiso 1 1 calc R . .
C24 C 0.2793(5) 0.8070(4) 0.5023(3) 0.0306(9) Uani 1 1 d . . .
C25 C 0.3382(4) 0.9442(4) 0.5423(3) 0.0276(8) Uani 1 1 d . . .
H25A H 0.3837 0.987 0.5045 0.033 Uiso 1 1 calc R . .
C26 C 0.3006(4) 0.7330(4) 0.4057(3) 0.0274(9) Uani 1 1 d . . .
C31 C 0.0801(6) 0.2089(5) 0.2026(4) 0.0459(12) Uani 1 1 d . . .
H31A H 0.025 0.188 0.1333 0.055 Uiso 1 1 calc R . .
C32 C 0.0678(7) 0.1071(5) 0.2343(4) 0.0650(18) Uani 1 1 d . . .
H32A H 0.0058 0.0194 0.1873 0.078 Uiso 1 1 calc R . .
C33 C 0.1494(6) 0.1375(5) 0.3371(4) 0.0522(14) Uani 1 1 d . . .
H33A H 0.1437 0.0705 0.3603 0.063 Uiso 1 1 calc R . .
C34 C 0.2389(5) 0.2683(4) 0.4047(3) 0.0351(10) Uani 1 1 d . . .
C35 C 0.2442(4) 0.3642(4) 0.3668(3) 0.0316(9) Uani 1 1 d . . .
H35A H 0.304 0.4528 0.4128 0.038 Uiso 1 1 calc R . .
C36 C 0.3333(5) 0.3088(4) 0.5176(3) 0.0347(10) Uani 1 1 d . . .
C41 C 0.1204(5) 0.5731(5) -0.2167(4) 0.0419(11) Uani 1 1 d . . .
H41B H 0.0766 0.5462 -0.2894 0.05 Uiso 1 1 calc R . .
C42 C 0.2666(5) 0.6115(6) -0.1757(4) 0.0532(14) Uani 1 1 d . . .
H42A H 0.3203 0.6092 -0.2201 0.064 Uiso 1 1 calc R . .
C43 C 0.3344(5) 0.6542(5) -0.0671(4) 0.0434(12) Uani 1 1 d . . .
H43A H 0.4346 0.6839 -0.0374 0.052 Uiso 1 1 calc R . .
C44 C 0.2506(4) 0.6516(4) -0.0043(3) 0.0272(8) Uani 1 1 d . . .
C45 C 0.1029(4) 0.6087(4) -0.0532(3) 0.0282(9) Uani 1 1 d . . .
H45A H 0.0456 0.6049 -0.0112 0.034 Uiso 1 1 calc R . .
C46 C 0.3073(4) 0.6822(4) 0.1120(3) 0.0273(9) Uani 1 1 d . . .
O91 O 0.4263(3) 0.5580(3) 0.2576(2) 0.0302(6) Uani 1 1 d . . .
H91 H 0.4189 0.518 0.2117 0.05(2) Uiso 1 1 d R . .
H92 H 0.4739 0.5511 0.3101 0.07(2) Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
O21 Co1 O41 94.30(12) . . ?
O21 Co1 O11 178.48(11) . 2_665 ?
O41 Co1 O11 85.75(12) . 2_665 ?
O21 Co1 N31 88.68(13) . . ?
O41 Co1 N31 176.96(12) . . ?
O11 Co1 N31 91.25(13) 2_665 . ?
O21 Co1 N41 90.96(13) . 2_565 ?
O41 Co1 N41 87.46(12) . 2_565 ?
O11 Co1 N41 87.53(12) 2_665 2_565 ?
N31 Co1 N41 91.89(14) . 2_565 ?
O21 Co1 O91 91.71(12) . . ?
O41 Co1 O91 88.69(11) . . ?
O11 Co1 O91 89.81(12) 2_665 . ?
N31 Co1 O91 91.83(13) . . ?
N41 Co1 O91 175.47(12) 2_565 . ?
O31 Co2 O42 176.21(12) 2_666 . ?
O31 Co2 O22 86.58(13) 2_666 . ?
O42 Co2 O22 97.21(12) . . ?
O31 Co2 N21 88.61(13) 2_666 2_676 ?
O42 Co2 N21 91.61(13) . 2_676 ?
O22 Co2 N21 87.19(12) . 2_676 ?
O31 Co2 O91 91.09(12) 2_666 . ?
O42 Co2 O91 88.86(12) . . ?
O22 Co2 O91 90.12(12) . . ?
N21 Co2 O91 177.30(12) 2_676 . ?
O31 Co2 N11 89.27(13) 2_666 . ?
O42 Co2 N11 86.94(12) . . ?
O22 Co2 N11 175.42(12) . . ?
N21 Co2 N11 90.77(13) 2_676 . ?
O91 Co2 N11 91.91(12) . . ?
C15 N11 C11 117.0(4) . . ?
C15 N11 Co2 119.1(3) . . ?
C11 N11 Co2 123.7(3) . . ?
C21 N21 C25 117.4(4) . . ?
C21 N21 Co2 124.3(3) . 2_676 ?
C25 N21 Co2 118.1(3) . 2_676 ?
C31 N31 C35 117.8(4) . . ?
C31 N31 Co1 121.7(3) . . ?
C35 N31 Co1 120.4(3) . . ?
C45 N41 C41 117.0(4) . . ?
C45 N41 Co1 116.8(3) . 2_565 ?
C41 N41 Co1 126.1(3) . 2_565 ?
C16 O11 Co1 127.5(3) . 2_665 ?
C26 O21 Co1 125.3(3) . . ?
C26 O22 Co2 137.6(3) . . ?
C36 O31 Co2 127.6(3) . 2_666 ?
C46 O41 Co1 128.7(3) . . ?
C46 O42 Co2 123.6(3) . . ?
N11 C11 C12 122.9(4) . . ?
C11 C12 C13 119.3(4) . . ?
C14 C13 C12 118.6(4) . . ?
C13 C14 C15 118.1(4) . . ?
C13 C14 C16 123.2(4) . . ?
C15 C14 C16 118.7(4) . . ?
N11 C15 C14 123.9(4) . . ?
O11 C16 O12 125.5(4) . . ?
O11 C16 C14 118.0(4) . . ?
O12 C16 C14 116.5(4) . . ?
N21 C21 C22 122.8(5) . . ?
C21 C22 C23 119.8(5) . . ?
C24 C23 C22 118.5(5) . . ?
C23 C24 C25 117.5(4) . . ?
C23 C24 C26 122.5(4) . . ?
C25 C24 C26 120.0(4) . . ?
N21 C25 C24 123.9(4) . . ?
O22 C26 O21 127.0(4) . . ?
O22 C26 C24 116.7(4) . . ?
O21 C26 C24 116.2(4) . . ?
N31 C31 C32 122.8(4) . . ?
C31 C32 C33 118.9(5) . . ?
C34 C33 C32 118.9(5) . . ?
C33 C34 C35 118.5(4) . . ?
C33 C34 C36 121.8(4) . . ?
C35 C34 C36 119.6(4) . . ?
N31 C35 C34 123.1(4) . . ?
O32 C36 O31 126.2(4) . . ?
O32 C36 C34 117.7(4) . . ?
O31 C36 C34 116.1(4) . . ?
N41 C41 C42 122.7(4) . . ?
C41 C42 C43 119.4(4) . . ?
C44 C43 C42 118.8(4) . . ?
C43 C44 C45 117.7(4) . . ?
C43 C44 C46 124.1(4) . . ?
C45 C44 C46 118.1(4) . . ?
N41 C45 C44 124.3(4) . . ?
O41 C46 O42 125.9(4) . . ?
O41 C46 C44 116.6(3) . . ?
O42 C46 C44 117.6(4) . . ?
Co2 O91 Co1 113.65(13) . . ?
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 O21 2.044(3) . ?
Co1 O41 2.098(3) . ?
Co1 O11 2.108(3) 2_665 ?
Co1 N31 2.138(4) . ?
Co1 N41 2.140(3) 2_565 ?
Co1 O91 2.160(3) . ?
Co2 O31 2.073(3) 2_666 ?
Co2 O42 2.075(3) . ?
Co2 O22 2.102(3) . ?
Co2 N21 2.151(4) 2_676 ?
Co2 O91 2.153(3) . ?
Co2 N11 2.195(3) . ?
N11 C15 1.330(5) . ?
N11 C11 1.338(6) . ?
N21 C21 1.328(6) . ?
N21 C25 1.336(5) . ?
N21 Co2 2.151(4) 2_676 ?
N31 C31 1.331(6) . ?
N31 C35 1.338(5) . ?
N41 C45 1.333(5) . ?
N41 C41 1.343(6) . ?
N41 Co1 2.140(3) 2_565 ?
O11 C16 1.238(5) . ?
O11 Co1 2.108(3) 2_665 ?
O12 C16 1.245(5) . ?
O21 C26 1.255(5) . ?
O22 C26 1.251(5) . ?
O31 C36 1.257(5) . ?
O31 Co2 2.073(3) 2_666 ?
O32 C36 1.252(6) . ?
O41 C46 1.248(5) . ?
O42 C46 1.261(5) . ?
C11 C12 1.372(6) . ?
C12 C13 1.380(6) . ?
C13 C14 1.376(6) . ?
C14 C15 1.385(6) . ?
C14 C16 1.509(6) . ?
C21 C22 1.360(8) . ?
C22 C23 1.387(8) . ?
C23 C24 1.378(6) . ?
C24 C25 1.387(6) . ?
C24 C26 1.499(6) . ?
C31 C32 1.376(7) . ?
C32 C33 1.382(7) . ?
C33 C34 1.374(7) . ?
C34 C35 1.377(6) . ?
C34 C36 1.512(6) . ?
C41 C42 1.364(7) . ?
C42 C43 1.390(7) . ?
C43 C44 1.375(6) . ?
C44 C45 1.382(6) . ?
C44 C46 1.502(6) . ?
