#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214153.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_7214153
loop_
_publ_author_name
'Tseng, Tien-Wen'
'Luo, Tzuoo-Tsair'
'Su, Chong-Cheng'
'Hsu, Hui-Huan'
'Yang, Chen-I'
'Lu, Kuang-Lieh'
_publ_section_title
;
 An unusual cobalt(ii)-based single-walled metal--organic nanotube
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2626
_journal_paper_doi               10.1039/c3ce41952e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C28 H34 Co2 N6 O14'
_chemical_formula_sum            'C28 H34 Co2 N6 O14'
_chemical_formula_weight         796.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4253(4)
_cell_length_b                   15.1866(4)
_cell_length_c                   12.6499(3)
_cell_measurement_reflns_used    8909
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.63
_cell_volume                     3090.98(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12330
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.8737
_exptl_absorpt_correction_T_min  0.4581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0361
_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)+(0.0465P)²+13.4649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                2876
_reflns_number_total             3151
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce41952e.txt
_cod_data_source_block           i13540
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.5000 0.11233(3) 0.7500 0.01179(12) Uani 1 2 d S . .
Co2 Co 0.7500 0.2500 0.5000 0.01009(12) Uani 1 2 d S . .
C1 C 0.58187(14) 0.11348(15) 0.97627(18) 0.0131(4) Uani 1 1 d . . .
C2 C 0.64074(15) 0.12020(17) 1.07028(19) 0.0190(5) Uani 1 1 d . A .
H2 H 0.6249 0.1181 1.1384 0.023 Uiso 1 1 calc R . .
C3 C 0.72396(15) 0.13016(17) 1.06387(19) 0.0180(5) Uani 1 1 d . . .
C4 C 0.74459(15) 0.12818(17) 0.96295(19) 0.0179(5) Uani 1 1 d . A .
H4 H 0.8009 0.1334 0.9561 0.021 Uiso 1 1 calc R . .
C5 C 0.68221(15) 0.11856(16) 0.87230(19) 0.0169(5) Uani 1 1 d . . .
H5 H 0.6969 0.1158 0.8035 0.020 Uiso 1 1 calc R A .
C6 C 0.48923(14) 0.11086(15) 0.97433(18) 0.0139(5) Uani 1 1 d . . .
C7A C 0.79116(15) 0.14711(19) 1.1633(2) 0.0230(5) Uani 0.50 1 d PDU A 1
O3A O 0.8594(4) 0.1755(4) 1.1448(6) 0.0145(6) Uani 0.50 1 d PDU A 1
O4A O 0.7759(4) 0.1233(3) 1.2562(5) 0.0157(9) Uani 0.50 1 d PDU A 1
C7B C 0.79116(15) 0.14711(19) 1.1633(2) 0.0230(5) Uani 0.50 1 d PDU A 2
O3B O 0.8628(4) 0.1600(4) 1.1511(6) 0.0145(6) Uani 0.50 1 d PDU A 2
O4B O 0.7655(4) 0.1557(3) 1.2507(5) 0.0157(9) Uani 0.50 1 d PDU A 2
N2A N 0.8227(2) 0.17930(18) 0.6379(2) 0.0121(4) Uani 0.50 1 d PGU B 1
C8A C 0.8424(2) 0.09115(19) 0.62731(19) 0.0160(9) Uani 0.50 1 d PGU B 1
H8A H 0.8224 0.0612 0.5612 0.019 Uiso 0.50 1 calc PR B 1
C9A C 0.8913(2) 0.04679(15) 0.7133(2) 0.0134(9) Uani 0.50 1 d PGU B 1
H9A H 0.9048 -0.0135 0.7061 0.016 Uiso 0.50 1 calc PR B 1
C10A C 0.9206(2) 0.0906(2) 0.8100(2) 0.0133(7) Uani 0.50 1 d PGU B 1
C11A C 0.9009(2) 0.1787(2) 0.8206(2) 0.0129(11) Uani 0.50 1 d PGU B 1
H11A H 0.9209 0.2087 0.8867 0.016 Uiso 0.50 1 calc PR B 1
C12A C 0.8520(2) 0.22309(16) 0.7346(3) 0.0165(10) Uani 0.50 1 d PGU B 1
H12A H 0.8385 0.2833 0.7419 0.020 Uiso 0.50 1 calc PR B 1
N3A N 0.9694(3) 0.0451(3) 0.8968(4) 0.0117(10) Uani 0.50 1 d PDU B 1
C13A C 0.9950(3) -0.0461(3) 0.8886(3) 0.0130(9) Uani 0.50 1 d PDU . 1
H131 H 1.0501 -0.0481 0.8684 0.016 Uiso 0.50 1 calc PR . 1
H132 H 0.9546 -0.0769 0.8320 0.016 Uiso 0.50 1 calc PR . 1
C14A C 1.0006(15) 0.0934(17) 0.9992(15) 0.0185(6) Uani 0.50 1 d PDU . 1
H141 H 0.9655 0.1464 0.9987 0.022 Uiso 0.50 1 calc PR . 1
H142 H 1.0574 0.1142 0.9971 0.022 Uiso 0.50 1 calc PR . 1
N2B N 0.8258(2) 0.17828(19) 0.6350(2) 0.0121(4) Uani 0.50 1 d PGU B 2
C8B C 0.79868(18) 0.09496(19) 0.6576(2) 0.0164(9) Uani 0.50 1 d PGU B 2
H8B H 0.7539 0.0679 0.6092 0.020 Uiso 0.50 1 calc PR B 2
C9B C 0.8370(2) 0.05120(16) 0.7509(2) 0.0125(9) Uani 0.50 1 d PGU B 2
H9B H 0.8185 -0.0057 0.7663 0.015 Uiso 0.50 1 calc PR B 2
C10B C 0.9026(2) 0.0907(2) 0.8216(2) 0.0133(7) Uani 0.50 1 d PGU B 2
C11B C 0.92970(18) 0.1741(2) 0.7991(2) 0.0127(11) Uani 0.50 1 d PGU B 2
H11B H 0.9745 0.2011 0.8474 0.015 Uiso 0.50 1 calc PR B 2
C12B C 0.8913(2) 0.21783(17) 0.7058(3) 0.0165(9) Uani 0.50 1 d PGU B 2
H12B H 0.9099 0.2748 0.6904 0.020 Uiso 0.50 1 calc PR B 2
N3B N 0.9392(3) 0.0483(3) 0.9182(4) 0.0114(10) Uani 0.50 1 d PDU B 2
C13B C 0.9175(3) -0.0424(3) 0.9413(4) 0.0141(9) Uani 0.50 1 d PDU . 2
H133 H 0.8925 -0.0727 0.8731 0.017 Uiso 0.50 1 calc PR . 2
H134 H 0.8761 -0.0419 0.9883 0.017 Uiso 0.50 1 calc PR . 2
C14B C 1.0025(15) 0.0929(17) 1.0012(16) 0.0185(6) Uani 0.50 1 d PDU . 2
H143 H 0.9739 0.1139 1.0583 0.022 Uiso 0.50 1 calc PR . 2
H144 H 1.0211 0.1458 0.9671 0.022 Uiso 0.50 1 calc PR . 2
N1 N 0.60198(12) 0.11301(12) 0.87801(15) 0.0131(4) Uani 1 1 d . A .
O1 O 0.44138(10) 0.11249(11) 0.88223(13) 0.0158(3) Uani 1 1 d . . .
O2 O 0.46525(10) 0.11047(11) 1.06191(13) 0.0169(4) Uani 1 1 d . . .
O5 O 0.5000 0.24941(16) 0.7500 0.0233(6) Uani 1 2 d SD . .
O6 O 0.5000 -0.02430(18) 0.7500 0.0348(7) Uani 1 2 d SD . .
O7 O 0.79833(10) 0.37425(11) 0.56623(13) 0.0150(3) Uani 1 1 d D B .
O8 O 0.84578(10) 0.23869(12) 0.41561(13) 0.0175(4) Uani 1 1 d D B .
H5OA H 0.4588(14) 0.2765(19) 0.722(2) 0.026 Uiso 1 1 d D . .
H6 H 0.505(2) -0.0522(19) 0.8050(18) 0.026 Uiso 1 1 d D . .
H81 H 0.8689(18) 0.2817(15) 0.402(2) 0.026 Uiso 1 1 d D . .
H72 H 0.8467(12) 0.384(2) 0.565(2) 0.026 Uiso 1 1 d D . .
H71 H 0.7907(19) 0.387(2) 0.6251(17) 0.026 Uiso 1 1 d D . .
H82 H 0.8301(19) 0.2110(18) 0.3618(18) 0.026 Uiso 1 1 d D . .
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'
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'
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
O6 Co1 O5 180.0 . .
O6 Co1 N1 90.28(5) . .
O5 Co1 N1 89.72(5) . .
O6 Co1 N1 90.28(5) . 2_656
O5 Co1 N1 89.72(5) . 2_656
N1 Co1 N1 179.43(11) . 2_656
O6 Co1 O1 90.07(5) . 2_656
O5 Co1 O1 89.93(5) . 2_656
N1 Co1 O1 101.20(7) . 2_656
N1 Co1 O1 78.80(7) 2_656 2_656
O6 Co1 O1 90.07(5) . .
O5 Co1 O1 89.93(5) . .
N1 Co1 O1 78.80(7) . .
N1 Co1 O1 101.20(7) 2_656 .
O1 Co1 O1 179.86(10) 2_656 .
O8 Co2 O8 180.0 . 7_656
O8 Co2 O7 89.18(7) . 7_656
O8 Co2 O7 90.82(7) 7_656 7_656
O8 Co2 O7 90.82(7) . .
O8 Co2 O7 89.18(7) 7_656 .
O7 Co2 O7 180.00(4) 7_656 .
O8 Co2 N2A 91.19(10) . .
O8 Co2 N2A 88.81(10) 7_656 .
O7 Co2 N2A 88.84(9) 7_656 .
O7 Co2 N2A 91.16(9) . .
O8 Co2 N2A 88.81(10) . 7_656
O8 Co2 N2A 91.19(10) 7_656 7_656
O7 Co2 N2A 91.16(9) 7_656 7_656
O7 Co2 N2A 88.84(9) . 7_656
N2A Co2 N2A 180.0 . 7_656
O8 Co2 N2B 89.38(10) . .
O8 Co2 N2B 90.62(10) 7_656 .
O7 Co2 N2B 88.57(9) 7_656 .
O7 Co2 N2B 91.43(9) . .
N2A Co2 N2B 1.83(16) . .
N2A Co2 N2B 178.17(16) 7_656 .
O8 Co2 N2B 90.62(10) . 7_656
O8 Co2 N2B 89.38(10) 7_656 7_656
O7 Co2 N2B 91.43(9) 7_656 7_656
O7 Co2 N2B 88.57(9) . 7_656
N2A Co2 N2B 178.17(16) . 7_656
N2A Co2 N2B 1.83(16) 7_656 7_656
N2B Co2 N2B 180.0 . 7_656
N1 C1 C2 122.4(2) . .
N1 C1 C6 114.55(19) . .
C2 C1 C6 122.9(2) . .
C1 C2 C3 119.0(2) . .
C4 C3 C2 118.4(2) . .
C4 C3 C7A 119.7(2) . .
C2 C3 C7A 121.9(2) . .
C5 C4 C3 119.2(2) . .
N1 C5 C4 122.4(2) . .
O2 C6 O1 124.6(2) . .
O2 C6 C1 118.69(19) . .
O1 C6 C1 116.7(2) . .
O3A C7A O4A 126.8(5) . .
O3A C7A C3 115.3(4) . .
O4A C7A C3 117.4(4) . .
C8A N2A C12A 120.0 . .
C8A N2A Co2 119.72(16) . .
C12A N2A Co2 120.23(16) . .
C9A C8A N2A 120.0 . .
C8A C9A C10A 120.0 . .
C9A C10A C11A 120.0 . .
C9A C10A N3A 119.6(3) . .
C11A C10A N3A 120.4(3) . .
C12A C11A C10A 120.0 . .
C11A C12A N2A 120.0 . .
C10A N3A C13A 122.7(4) . .
C10A N3A C14A 118.8(11) . .
C13A N3A C14A 118.4(11) . .
N3A C13A C14A 109.3(9) . 5_757
N3A C14A C13A 120.3(16) . 5_757
C8B N2B C12B 120.0 . .
C8B N2B Co2 117.19(16) . .
C12B N2B Co2 122.16(15) . .
N2B C8B C9B 120.0 . .
C8B C9B C10B 120.0 . .
C11B C10B C9B 120.0 . .
C11B C10B N3B 119.8(3) . .
C9B C10B N3B 120.1(3) . .
C12B C11B C10B 120.0 . .
C11B C12B N2B 120.0 . .
C10B N3B C13B 121.7(4) . .
C10B N3B C14B 121.4(12) . .
C13B N3B C14B 116.8(12) . .
N3B C13B C14B 109.7(9) . 5_757
N3B C14B C13B 120.5(16) . 5_757
C5 N1 C1 118.4(2) . .
C5 N1 Co1 127.28(16) . .
C1 N1 Co1 114.13(15) . .
C6 O1 Co1 115.78(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O6 2.075(3) .
Co1 O5 2.082(2) .
Co1 N1 2.0825(19) .
Co1 N1 2.0825(19) 2_656
Co1 O1 2.0912(16) 2_656
Co1 O1 2.0912(16) .
Co2 O8 2.0783(17) .
Co2 O8 2.0783(17) 7_656
Co2 O7 2.1506(16) 7_656
Co2 O7 2.1506(16) .
Co2 N2A 2.188(2) .
Co2 N2A 2.188(2) 7_656
Co2 N2B 2.191(2) .
Co2 N2B 2.191(2) 7_656
C1 N1 1.349(3) .
C1 C2 1.377(3) .
C1 C6 1.517(3) .
C2 C3 1.394(3) .
C3 C4 1.385(3) .
C3 C7A 1.519(3) .
C4 C5 1.383(3) .
C5 N1 1.337(3) .
C6 O2 1.248(3) .
C6 O1 1.268(3) .
C7A O3A 1.265(7) .
C7A O4A 1.302(7) .
N2A C8A 1.3900 .
N2A C12A 1.3900 .
C8A C9A 1.3900 .
C9A C10A 1.3900 .
C10A C11A 1.3900 .
C10A N3A 1.404(6) .
C11A C12A 1.3900 .
N3A C13A 1.458(6) .
N3A C14A 1.487(12) .
C13A C14A 1.58(3) 5_757
C14A C13A 1.58(3) 5_757
N2B C8B 1.3900 .
N2B C12B 1.3900 .
C8B C9B 1.3900 .
C9B C10B 1.3900 .
C10B C11B 1.3900 .
C10B N3B 1.405(5) .
C11B C12B 1.3900 .
N3B C13B 1.466(6) .
N3B C14B 1.486(12) .
C13B C14B 1.57(3) 5_757
C14B C13B 1.57(3) 5_757
