#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:16:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179888 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/84/7018460.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_7018460
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 O30'
_chemical_formula_sum            'C36 H16 Co5 N10 O30'
_chemical_formula_weight         1363.24
_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                110.2040(10)
_cell_angle_beta                 111.3290(10)
_cell_angle_gamma                90.9080(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5395(2)
_cell_length_b                   11.7926(2)
_cell_length_c                   11.8861(2)
_cell_measurement_reflns_used    4514
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.86
_cell_volume                     1153.50(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16645
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.7533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             677
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+0.9400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                4211
_reflns_number_total             4514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11993e.txt
_cod_data_source_block           CompoundI
_cod_database_code               7018460
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 0.35510(3) 0.63078(2) 0.73759(3) 0.01783(8) Uani 1 1 d .
Co2 Co 0.0000 0.5000 0.5000 0.01395(9) Uani 1 2 d S
Co3 Co 0.60882(3) 0.83865(2) 0.70784(3) 0.01753(8) Uani 1 1 d .
O1 O 0.42724(18) 0.36354(16) 1.15943(18) 0.0362(4) Uani 1 1 d .
O2 O 0.26846(18) 0.55287(15) 0.82859(15) 0.0285(4) Uani 1 1 d .
O3 O 0.15795(16) 0.68039(13) 0.61070(14) 0.0189(3) Uani 1 1 d .
O4 O 0.3619(2) 0.80952(15) 0.88625(16) 0.0322(4) Uani 1 1 d .
O5 O 0.37947(16) 0.75150(13) 0.62657(14) 0.0212(3) Uani 1 1 d .
O6 O 0.03227(17) 0.48420(15) 0.67475(14) 0.0257(3) Uani 1 1 d .
O7 O 0.27169(18) 0.20722(15) 1.13599(15) 0.0280(3) Uani 1 1 d .
O8 O 0.38766(18) 1.03429(15) 0.38043(16) 0.0290(4) Uani 1 1 d .
O9 O 0.54326(19) 0.97545(14) 0.84334(16) 0.0297(4) Uani 1 1 d .
O10 O 0.17011(18) 1.05549(15) 0.24784(16) 0.0289(4) Uani 1 1 d .
O11 O -0.2803(2) 0.21914(19) 0.9096(2) 0.0425(5) Uani 1 1 d .
O12 O -0.3441(2) 0.3284(2) 0.7938(3) 0.0646(7) Uani 1 1 d .
O13 O -0.3051(2) 0.8871(2) 0.2353(2) 0.0526(6) Uani 1 1 d .
O14 O -0.3070(2) 0.7902(3) 0.3578(3) 0.0663(7) Uani 1 1 d .
O100 O 0.1262(3) 0.9350(2) 0.9086(2) 0.0611(6) Uani 1 1 d .
N1 N 0.33204(19) 0.46986(15) 0.58203(17) 0.0195(3) Uani 1 1 d .
N2 N 0.18723(19) 0.42550(16) 0.48732(17) 0.0198(3) Uani 1 1 d .
N3 N 0.3424(2) 0.30837(16) 0.42113(18) 0.0226(4) Uani 1 1 d .
N4 N -0.2496(2) 0.28808(18) 0.86309(19) 0.0263(4) Uani 1 1 d .
N5 N -0.2411(2) 0.84235(18) 0.3155(2) 0.0300(4) Uani 1 1 d .
C1 C 0.1364(2) 0.49416(18) 0.78071(19) 0.0193(4) Uani 1 1 d .
C2 C 0.0982(2) 0.42794(18) 0.85624(19) 0.0182(4) Uani 1 1 d .
C3 C 0.2125(2) 0.39889(18) 0.94974(19) 0.0191(4) Uani 1 1 d .
H3 H 0.3143 0.4269 0.9718 0.023 Uiso 1 1 calc R
C4 C 0.1752(2) 0.32807(18) 1.01056(19) 0.0188(4) Uani 1 1 d .
C5 C 0.0233(2) 0.28835(19) 0.9810(2) 0.0198(4) Uani 1 1 d .
H5 H -0.0029 0.2393 1.0194 0.024 Uiso 1 1 calc R
C6 C -0.0877(2) 0.32446(18) 0.89246(19) 0.0192(4) Uani 1 1 d .
C7 C -0.0541(2) 0.39168(18) 0.82824(19) 0.0191(4) Uani 1 1 d .
H7 H -0.1316 0.4123 0.7675 0.023 Uiso 1 1 calc R
C8 C 0.3017(2) 0.29635(19) 1.10999(19) 0.0200(4) Uani 1 1 d .
C9 C 0.2369(2) 0.74402(17) 0.58112(18) 0.0160(4) Uani 1 1 d .
C10 C 0.1581(2) 0.80966(18) 0.49391(19) 0.0177(4) Uani 1 1 d .
C11 C 0.2396(2) 0.87874(18) 0.4560(2) 0.0188(4) Uani 1 1 d .
H11 H 0.3453 0.8870 0.4871 0.023 Uiso 1 1 calc R
C12 C 0.1609(2) 0.93548(18) 0.3710(2) 0.0194(4) Uani 1 1 d .
C13 C 0.0030(2) 0.92288(19) 0.3242(2) 0.0217(4) Uani 1 1 d .
H13 H -0.0500 0.9593 0.2668 0.026 Uiso 1 1 calc R
C14 C -0.0735(2) 0.85524(19) 0.3646(2) 0.0203(4) Uani 1 1 d .
C15 C 0.0000(2) 0.79924(18) 0.4493(2) 0.0195(4) Uani 1 1 d .
H15 H -0.0548 0.7555 0.4761 0.023 Uiso 1 1 calc R
C16 C 0.2451(2) 1.01197(19) 0.3305(2) 0.0216(4) Uani 1 1 d .
C17 C 0.1991(2) 0.33059(19) 0.3945(2) 0.0234(4) Uani 1 1 d .
H17 H 0.1167 0.2838 0.3184 0.028 Uiso 1 1 calc R
C18 C 0.4199(2) 0.39714(19) 0.5386(2) 0.0233(4) Uani 1 1 d .
H18 H 0.5245 0.4063 0.5844 0.028 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
O1 Co1 O2 97.38(7) 2_667 .
O1 Co1 N1 96.21(7) 2_667 .
O2 Co1 N1 96.19(7) . .
O1 Co1 O3 157.26(6) 2_667 .
O2 Co1 O3 103.87(6) . .
N1 Co1 O3 89.53(6) . .
O1 Co1 O4 89.03(7) 2_667 .
O2 Co1 O4 87.05(7) . .
N1 Co1 O4 173.42(7) . .
O3 Co1 O4 84.12(6) . .
O1 Co1 O5 99.62(6) 2_667 .
O2 Co1 O5 159.96(6) . .
N1 Co1 O5 92.45(6) . .
O3 Co1 O5 58.05(5) . .
O4 Co1 O5 82.72(6) . .
N2 Co2 N2 180.000(1) 2_566 .
N2 Co2 O6 94.13(7) 2_566 2_566
N2 Co2 O6 85.87(7) . 2_566
N2 Co2 O6 85.87(7) 2_566 .
N2 Co2 O6 94.13(7) . .
O6 Co2 O6 180.0 2_566 .
N2 Co2 O3 94.05(6) 2_566 .
N2 Co2 O3 85.95(6) . .
O6 Co2 O3 90.84(6) 2_566 .
O6 Co2 O3 89.16(6) . .
N2 Co2 O3 85.95(6) 2_566 2_566
N2 Co2 O3 94.05(6) . 2_566
O6 Co2 O3 89.16(6) 2_566 2_566
O6 Co2 O3 90.84(6) . 2_566
O3 Co2 O3 180.0 . 2_566
O7 Co3 N3 92.64(7) 2_667 2_666
O7 Co3 O8 143.68(6) 2_667 2_676
N3 Co3 O8 98.19(7) 2_666 2_676
O7 Co3 O5 108.45(6) 2_667 .
N3 Co3 O5 89.83(6) 2_666 .
O8 Co3 O5 106.15(6) 2_676 .
O7 Co3 O9 84.88(7) 2_667 .
N3 Co3 O9 173.50(7) 2_666 .
O8 Co3 O9 87.29(7) 2_676 .
O5 Co3 O9 85.28(6) . .
O7 Co3 O10 85.50(6) 2_667 2_676
N3 Co3 O10 88.49(7) 2_666 2_676
O8 Co3 O10 60.42(6) 2_676 2_676
O5 Co3 O10 166.01(6) . 2_676
O9 Co3 O10 97.29(6) . 2_676
O7 Co3 C16 115.49(7) 2_667 2_676
N3 Co3 C16 91.87(7) 2_666 2_676
O8 Co3 C16 30.15(7) 2_676 2_676
O5 Co3 C16 135.89(6) . 2_676
O9 Co3 C16 94.62(7) . 2_676
O10 Co3 C16 30.38(6) 2_676 2_676
C8 O1 Co1 140.94(15) . 2_667
C1 O2 Co1 124.95(14) . .
C9 O3 Co1 94.22(12) . .
C9 O3 Co2 133.82(13) . .
Co1 O3 Co2 101.27(5) . .
C9 O5 Co3 156.23(13) . .
C9 O5 Co1 88.43(11) . .
Co3 O5 Co1 109.18(6) . .
C1 O6 Co2 140.99(14) . .
C8 O7 Co3 129.45(14) . 2_667
C16 O8 Co3 91.85(12) . 2_676
C16 O10 Co3 86.57(13) . 2_676
C18 N1 N2 105.46(17) . .
C18 N1 Co1 138.55(15) . .
N2 N1 Co1 115.77(12) . .
C17 N2 N1 106.25(16) . .
C17 N2 Co2 129.94(14) . .
N1 N2 Co2 123.81(13) . .
C17 N3 C18 102.55(17) . .
C17 N3 Co3 120.47(15) . 2_666
C18 N3 Co3 136.96(14) . 2_666
O12 N4 O11 123.8(2) . .
O12 N4 C6 118.09(19) . .
O11 N4 C6 118.14(18) . .
O14 N5 O13 123.8(2) . .
O14 N5 C14 118.52(19) . .
O13 N5 C14 117.68(19) . .
O2 C1 O6 126.31(19) . .
O2 C1 C2 117.39(18) . .
O6 C1 C2 116.29(18) . .
C3 C2 C7 119.89(18) . .
C3 C2 C1 120.96(18) . .
C7 C2 C1 119.11(17) . .
C2 C3 C4 120.27(19) . .
C5 C4 C3 120.46(18) . .
C5 C4 C8 120.47(18) . .
C3 C4 C8 119.06(18) . .
C6 C5 C4 117.68(18) . .
C7 C6 C5 123.05(19) . .
C7 C6 N4 117.93(18) . .
C5 C6 N4 119.02(18) . .
C6 C7 C2 118.53(18) . .
O1 C8 O7 126.10(19) . .
O1 C8 C4 115.78(18) . .
O7 C8 C4 118.11(18) . .
O5 C9 O3 119.28(17) . .
O5 C9 C10 121.42(18) . .
O3 C9 C10 119.29(17) . .
C15 C10 C11 120.20(18) . .
C15 C10 C9 118.27(18) . .
C11 C10 C9 121.52(18) . .
C10 C11 C12 119.62(19) . .
C13 C12 C11 120.22(19) . .
C13 C12 C16 118.89(18) . .
C11 C12 C16 120.89(19) . .
C14 C13 C12 118.66(19) . .
C13 C14 C15 122.83(19) . .
C13 C14 N5 118.69(18) . .
C15 C14 N5 118.48(18) . .
C14 C15 C10 118.45(19) . .
O8 C16 O10 120.67(19) . .
O8 C16 C12 120.27(18) . .
O10 C16 C12 119.04(19) . .
O8 C16 Co3 58.00(11) . 2_676
O10 C16 Co3 63.05(11) . 2_676
C12 C16 Co3 172.25(15) . 2_676
N2 C17 N3 112.83(19) . .
N1 C18 N3 112.92(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.9758(16) 2_667
Co1 O2 2.0024(15) .
Co1 N1 2.0822(17) .
Co1 O3 2.1760(14) .
Co1 O4 2.2156(17) .
Co1 O5 2.3091(14) .
Co2 N2 2.0344(17) 2_566
Co2 N2 2.0344(17) .
Co2 O6 2.0610(14) 2_566
Co2 O6 2.0610(14) .
Co2 O3 2.2472(14) .
Co2 O3 2.2472(14) 2_566
Co3 O7 2.0522(15) 2_667
Co3 N3 2.0690(18) 2_666
Co3 O8 2.1112(15) 2_676
Co3 O5 2.1170(14) .
Co3 O9 2.1349(16) .
Co3 O10 2.2221(16) 2_676
Co3 C16 2.488(2) 2_676
O1 C8 1.243(3) .
O1 Co1 1.9758(16) 2_667
O2 C1 1.252(3) .
O3 C9 1.269(2) .
O5 C9 1.257(2) .
O6 C1 1.253(3) .
O7 C8 1.249(3) .
O7 Co3 2.0522(15) 2_667
O8 C16 1.251(3) .
O8 Co3 2.1112(15) 2_676
O10 C16 1.261(3) .
O10 Co3 2.2221(16) 2_676
O11 N4 1.214(3) .
O12 N4 1.209(3) .
O13 N5 1.223(3) .
O14 N5 1.207(3) .
N1 C18 1.318(3) .
N1 N2 1.374(2) .
N2 C17 1.313(3) .
N3 C17 1.339(3) .
N3 C18 1.344(3) .
N3 Co3 2.0690(18) 2_666
N4 C6 1.475(3) .
N5 C14 1.473(3) .
C1 C2 1.504(3) .
C2 C3 1.391(3) .
C2 C7 1.391(3) .
C3 C4 1.393(3) .
C4 C5 1.392(3) .
C4 C8 1.508(3) .
C5 C6 1.387(3) .
C6 C7 1.379(3) .
C9 C10 1.498(3) .
C10 C15 1.393(3) .
C10 C11 1.399(3) .
C11 C12 1.401(3) .
C12 C13 1.388(3) .
C12 C16 1.500(3) .
C13 C14 1.379(3) .
C14 C15 1.379(3) .
C16 Co3 2.488(2) 2_676
