#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:16:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179888 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/84/7018461.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_7018461
loop_
_publ_author_name
'Sarma, Debajit'
'Srivastava, Vishwas'
'Natarajan, Srinivasan'
_publ_section_title
;
 Aza-heterocyclic ligand assisted assembly of new cobalt MOFs with pcu and
 graphite related structures.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4135
_journal_page_last               4145
_journal_paper_doi               10.1039/c2dt11993e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C36 H16 Co5 N10 O24'
_chemical_formula_sum            'C36 H16 Co5 N10 O24'
_chemical_formula_weight         1267.24
_chemical_name_common            Co-Nitroisophthalate
_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                108.02(3)
_cell_angle_beta                 91.64(3)
_cell_angle_gamma                105.27(3)
_cell_formula_units_Z            1
_cell_length_a                   9.259(3)
_cell_length_b                   11.177(4)
_cell_length_c                   12.131(4)
_cell_measurement_reflns_used    4478
_cell_measurement_temperature    503(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.58
_cell_volume                     1143.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      503(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.1847
_diffrn_reflns_av_sigmaI/netI    0.1633
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            18322
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.7534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             629
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.585
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.2335
_refine_ls_R_factor_gt           0.1316
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3108
_refine_ls_wR_factor_ref         0.3833
_reflns_number_gt                1854
_reflns_number_total             4478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11993e.txt
_cod_data_source_block           CompoundIa
_cod_original_cell_volume        1143.4(6)
_cod_database_code               7018461
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
Co1 Co 0.15651(19) 0.26358(19) 0.37692(16) 0.0592(7) Uani 1 1 d .
Co2 Co 0.5000 0.5000 0.5000 0.0512(7) Uani 1 2 d S
Co3 Co -0.0808(2) 0.3103(2) 0.17214(17) 0.0630(7) Uani 1 1 d .
O1 O 0.0493(10) -0.1478(11) 0.6373(9) 0.083(3) Uani 1 1 d .
O2 O 0.2700(9) 0.1698(9) 0.4404(8) 0.060(2) Uani 1 1 d .
O3 O 0.3605(8) 0.3886(9) 0.3271(7) 0.056(2) Uani 1 1 d .
O5 O 0.1376(8) 0.3453(8) 0.2362(7) 0.049(2) Uani 1 1 d .
O6 O 0.4853(10) 0.3233(9) 0.5292(8) 0.062(2) Uani 1 1 d .
O7 O 0.1736(12) -0.1427(11) 0.7952(8) 0.079(3) Uani 1 1 d .
O8 O 0.1008(9) 0.6252(10) -0.0352(8) 0.062(2) Uani 1 1 d .
O10 O 0.3137(11) 0.7203(11) -0.0880(10) 0.089(4) Uani 1 1 d .
O11 O 0.7297(14) 0.0199(17) 0.8145(13) 0.129(6) Uani 1 1 d .
O12 O 0.8255(12) 0.1568(16) 0.7310(14) 0.130(6) Uani 1 1 d .
O13 O 0.7945(11) 0.7579(14) 0.1075(11) 0.102(4) Uani 1 1 d .
O14 O 0.8095(11) 0.6594(14) 0.2297(13) 0.114(5) Uani 1 1 d .
N1 N 0.1641(12) 0.4135(11) 0.5232(10) 0.058(3) Uani 1 1 d .
N2 N 0.2998(11) 0.5135(11) 0.5639(10) 0.057(3) Uani 1 1 d .
N3 N 0.1328(13) 0.5633(12) 0.6792(10) 0.062(3) Uani 1 1 d .
N4 N 0.7177(15) 0.0820(16) 0.7523(14) 0.091(4) Uani 1 1 d .
N5 N 0.7387(13) 0.6886(13) 0.1636(11) 0.072(3) Uani 1 1 d .
C1 C 0.3904(15) 0.2193(13) 0.5129(13) 0.059(3) Uani 1 1 d .
C2 C 0.4141(13) 0.1343(12) 0.5830(11) 0.050(3) Uani 1 1 d .
C3 C 0.2847(13) 0.0446(13) 0.6042(12) 0.057(3) Uani 1 1 d .
H3 H 0.1901 0.0321 0.5669 0.068 Uiso 1 1 calc R
C4 C 0.2989(14) -0.0231(12) 0.6791(12) 0.053(3) Uani 1 1 d .
C5 C 0.4447(14) -0.0077(13) 0.7314(11) 0.056(3) Uani 1 1 d .
H5 H 0.4555 -0.0519 0.7832 0.067 Uiso 1 1 calc R
C6 C 0.5707(16) 0.0730(15) 0.7054(13) 0.069(4) Uani 1 1 d .
C7 C 0.5521(16) 0.1500(12) 0.6333(11) 0.056(3) Uani 1 1 d .
H7 H 0.6354 0.2106 0.6215 0.067 Uiso 1 1 calc R
C8 C 0.1605(17) -0.1115(16) 0.7073(13) 0.066(4) Uani 1 1 d .
C9 C 0.2804(13) 0.4059(12) 0.2535(10) 0.048(3) Uani 1 1 d .
C10 C 0.3469(13) 0.4978(13) 0.1880(11) 0.053(3) Uani 1 1 d .
C11 C 0.2623(13) 0.5339(12) 0.1129(10) 0.045(3) Uani 1 1 d .
H11 H 0.1581 0.4978 0.1007 0.055 Uiso 1 1 calc R
C12 C 0.3270(15) 0.6212(18) 0.0559(11) 0.074(5) Uani 1 1 d .
C13 C 0.4891(13) 0.6724(12) 0.0700(10) 0.049(3) Uani 1 1 d .
H13 H 0.5373 0.7304 0.0327 0.058 Uiso 1 1 calc R
C14 C 0.5701(13) 0.6306(13) 0.1421(10) 0.049(3) Uani 1 1 d .
C15 C 0.5041(13) 0.5518(12) 0.2039(10) 0.049(3) Uani 1 1 d .
H15 H 0.5632 0.5339 0.2565 0.059 Uiso 1 1 calc R
C16 C 0.2457(16) 0.6620(14) -0.0248(11) 0.061(4) Uani 1 1 d .
C17 C 0.2738(13) 0.6004(14) 0.6565(12) 0.054(3) Uani 1 1 d .
H17 H 0.3452 0.6781 0.7004 0.065 Uiso 1 1 calc R
C18 C 0.0692(15) 0.4531(14) 0.5973(13) 0.060(4) Uani 1 1 d .
H18 H -0.0318 0.4066 0.5908 0.072 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
O2 Co1 O1 99.7(4) . 2_556
O2 Co1 N1 99.3(4) . .
O1 Co1 N1 102.3(5) 2_556 .
O2 Co1 O5 144.0(4) . .
O1 Co1 O5 101.8(3) 2_556 .
N1 Co1 O5 103.8(4) . .
O2 Co1 O3 94.7(3) . .
O1 Co1 O3 159.1(4) 2_556 .
N1 Co1 O3 90.1(4) . .
O5 Co1 O3 58.5(3) . .
N2 Co2 N2 180.000(2) 2_666 .
N2 Co2 O6 93.4(4) 2_666 2_666
N2 Co2 O6 86.6(4) . 2_666
N2 Co2 O6 86.6(4) 2_666 .
N2 Co2 O6 93.4(4) . .
O6 Co2 O6 180.000(1) 2_666 .
N2 Co2 O3 94.2(4) 2_666 .
N2 Co2 O3 85.8(4) . .
O6 Co2 O3 90.4(3) 2_666 .
O6 Co2 O3 89.6(3) . .
N2 Co2 O3 85.8(4) 2_666 2_666
N2 Co2 O3 94.2(4) . 2_666
O6 Co2 O3 89.6(3) 2_666 2_666
O6 Co2 O3 90.4(3) . 2_666
O3 Co2 O3 180.000(2) . 2_666
O7 Co3 O8 134.8(4) 2_556 2_565
O7 Co3 O5 99.5(4) 2_556 .
O8 Co3 O5 113.1(3) 2_565 .
O7 Co3 N3 97.1(4) 2_556 2_566
O8 Co3 N3 109.7(4) 2_565 2_566
O5 Co3 N3 95.1(4) . 2_566
O7 Co3 O10 85.0(4) 2_556 2_565
O8 Co3 O10 61.4(3) 2_565 2_565
O5 Co3 O10 174.5(4) . 2_565
N3 Co3 O10 87.5(5) 2_566 2_565
O7 Co3 C16 110.9(4) 2_556 2_565
O8 Co3 C16 31.4(4) 2_565 2_565
O5 Co3 C16 144.5(4) . 2_565
N3 Co3 C16 98.8(5) 2_566 2_565
O10 Co3 C16 30.0(4) 2_565 2_565
C8 O1 Co1 134.4(10) . 2_556
C1 O2 Co1 127.5(8) . .
C9 O3 Co2 140.0(9) . .
C9 O3 Co1 90.9(7) . .
Co2 O3 Co1 102.0(3) . .
C9 O5 Co3 154.2(8) . .
C9 O5 Co1 92.1(6) . .
Co3 O5 Co1 112.4(3) . .
C1 O6 Co2 137.5(9) . .
C8 O7 Co3 131.4(11) . 2_556
C16 O8 Co3 93.3(7) . 2_565
C16 O10 Co3 84.3(8) . 2_565
C18 N1 N2 104.0(11) . .
C18 N1 Co1 137.8(9) . .
N2 N1 Co1 118.2(9) . .
C17 N2 N1 106.3(10) . .
C17 N2 Co2 129.7(9) . .
N1 N2 Co2 123.3(9) . .
C18 N3 C17 105.7(12) . .
C18 N3 Co3 139.6(10) . 2_566
C17 N3 Co3 114.8(10) . 2_566
O11 N4 O12 122.6(14) . .
O11 N4 C6 118.9(16) . .
O12 N4 C6 118.4(15) . .
O14 N5 O13 124.0(12) . .
O14 N5 C14 118.9(12) . .
O13 N5 C14 116.9(11) . .
O6 C1 O2 127.6(13) . .
O6 C1 C2 118.1(13) . .
O2 C1 C2 114.3(11) . .
C7 C2 C3 120.3(12) . .
C7 C2 C1 120.9(12) . .
C3 C2 C1 118.6(10) . .
C4 C3 C2 120.6(11) . .
C3 C4 C5 119.1(12) . .
C3 C4 C8 120.5(11) . .
C5 C4 C8 120.3(12) . .
C6 C5 C4 120.2(12) . .
C5 C6 N4 120.1(13) . .
C5 C6 C7 119.5(12) . .
N4 C6 C7 120.4(14) . .
C2 C7 C6 119.9(13) . .
O1 C8 O7 126.9(15) . .
O1 C8 C4 115.4(12) . .
O7 C8 C4 117.7(13) . .
O3 C9 O5 118.3(11) . .
O3 C9 C10 120.7(11) . .
O5 C9 C10 120.9(10) . .
C11 C10 C15 117.8(10) . .
C11 C10 C9 124.4(11) . .
C15 C10 C9 117.9(11) . .
C12 C11 C10 122.9(11) . .
C11 C12 C13 118.7(11) . .
C11 C12 C16 125.7(12) . .
C13 C12 C16 115.5(12) . .
C14 C13 C12 116.8(11) . .
C15 C14 C13 123.6(11) . .
C15 C14 N5 118.2(10) . .
C13 C14 N5 117.8(11) . .
C14 C15 C10 120.0(11) . .
O10 C16 O8 120.9(11) . .
O10 C16 C12 121.0(13) . .
O8 C16 C12 117.8(12) . .
O10 C16 Co3 65.7(7) . 2_565
O8 C16 Co3 55.3(6) . 2_565
C12 C16 Co3 169.8(11) . 2_565
N2 C17 N3 111.3(13) . .
N3 C18 N1 112.8(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.957(9) .
Co1 O1 1.969(9) 2_556
Co1 N1 2.013(12) .
Co1 O5 2.194(8) .
Co1 O3 2.255(8) .
Co2 N2 2.054(11) 2_666
Co2 N2 2.054(11) .
Co2 O6 2.083(8) 2_666
Co2 O6 2.083(8) .
Co2 O3 2.236(8) .
Co2 O3 2.236(8) 2_666
Co3 O7 2.009(10) 2_556
Co3 O8 2.026(9) 2_565
Co3 O5 2.038(7) .
Co3 N3 2.077(12) 2_566
Co3 O10 2.253(10) 2_565
Co3 C16 2.461(12) 2_565
O1 C8 1.209(16) .
O1 Co1 1.969(9) 2_556
O2 C1 1.281(16) .
O3 C9 1.236(14) .
O5 C9 1.294(14) .
O6 C1 1.213(15) .
O7 C8 1.232(15) .
O7 Co3 2.009(10) 2_556
O8 C16 1.286(16) .
O8 Co3 2.026(9) 2_565
O10 C16 1.237(16) .
O10 Co3 2.253(10) 2_565
O11 N4 1.193(18) .
O12 N4 1.212(19) .
O13 N5 1.211(15) .
O14 N5 1.193(14) .
N1 C18 1.334(17) .
N1 N2 1.398(14) .
N2 C17 1.314(16) .
N3 C18 1.296(17) .
N3 C17 1.326(15) .
N3 Co3 2.077(12) 2_566
N4 C6 1.426(17) .
N5 C14 1.504(15) .
C1 C2 1.507(18) .
C2 C7 1.344(16) .
C2 C3 1.432(17) .
C3 C4 1.374(17) .
C4 C5 1.419(17) .
C4 C8 1.518(19) .
C5 C6 1.385(19) .
C6 C7 1.439(18) .
C9 C10 1.505(15) .
C10 C11 1.400(17) .
C10 C15 1.403(16) .
C11 C12 1.386(18) .
C12 C13 1.443(17) .
C12 C16 1.465(17) .
C13 C14 1.394(16) .
C14 C15 1.365(17) .
C16 Co3 2.461(12) 2_565
