#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:30:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179634 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/98/4509899.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_4509899
loop_
_publ_author_name
'Zhang, Chuanlei'
'Zhang, Mingdao'
'Qin, Ling'
'Zheng, Hegen'
_publ_section_title
;
 Crystal Structures and Spectroscopic Properties of Metal--Organic
 Frameworks Based on Rigid Ligands with Flexible Functional Groups
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              491
_journal_paper_doi               10.1021/cg401149h
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C32 H36 Co N4 O10'
_chemical_formula_weight         695.58
_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                108.061(2)
_cell_angle_beta                 92.203(3)
_cell_angle_gamma                99.553(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2562(14)
_cell_length_b                   10.207(2)
_cell_length_c                   11.423(2)
_cell_measurement_reflns_used    2487
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.35
_cell_volume                     789.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7081
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.8677
_exptl_absorpt_correction_T_min  0.8481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             363
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0500
_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)+(0.0648P)²+0.6661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                3143
_reflns_number_total             3528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401149h_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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      P-1
_cod_database_code               4509899
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 0.5000 0.5000 0.5000 0.01324(15) Uani 1 2 d S . .
O1 O 0.7402(3) 0.1271(2) -0.08648(16) 0.0315(4) Uani 1 1 d . . .
O2 O 0.7029(2) 0.67426(16) 0.50571(15) 0.0184(3) Uani 1 1 d . . .
O3 O 0.6914(2) 0.44813(17) 0.61544(16) 0.0201(4) Uani 1 1 d . . .
H3B H 0.698(4) 0.485(3) 0.693(3) 0.024 Uiso 1 1 d . . .
H3A H 0.6554 0.3642 0.6145 0.030 Uiso 1 1 d . . .
N1 N 0.6258(3) 0.3694(2) 0.35015(17) 0.0170(4) Uani 1 1 d . . .
C11 C 0.8444(3) 0.8940(2) 0.4891(2) 0.0170(4) Uani 1 1 d . . .
C12 C 1.0259(3) 0.8715(2) 0.5082(2) 0.0198(5) Uani 1 1 d . . .
H12 H 1.0438 0.7854 0.5136 0.024 Uiso 1 1 calc R . .
C13 C 0.8200(3) 1.0236(3) 0.4808(2) 0.0218(5) Uani 1 1 d . . .
H13 H 0.6997 1.0397 0.4677 0.026 Uiso 1 1 calc R . .
C10 C 0.6756(3) 0.7800(2) 0.4769(2) 0.0193(5) Uani 1 1 d . . .
C1 C 0.8128(3) 0.3860(2) 0.3545(2) 0.0210(5) Uani 1 1 d . . .
H1 H 0.8836 0.4603 0.4179 0.025 Uiso 1 1 calc R . .
C3 C 0.9070(3) 0.2988(3) 0.2695(2) 0.0208(5) Uani 1 1 d . . .
H3 H 1.0375 0.3131 0.2782 0.025 Uiso 1 1 calc R . .
C4 C 0.8058(3) 0.1899(2) 0.1717(2) 0.0187(5) Uani 1 1 d . . .
C5 C 0.6107(3) 0.1745(3) 0.1652(2) 0.0247(5) Uani 1 1 d . . .
H5 H 0.5367 0.1044 0.1002 0.030 Uiso 1 1 calc R . .
C2 C 0.5276(3) 0.2637(3) 0.2559(2) 0.0219(5) Uani 1 1 d . . .
H2 H 0.3972 0.2497 0.2513 0.026 Uiso 1 1 calc R . .
C7 C 0.8672(3) 0.0603(3) -0.0472(2) 0.0216(5) Uani 1 1 d . . .
C9 C 0.7235(5) 0.1116(3) -0.2157(3) 0.0377(7) Uani 1 1 d . . .
H9A H 0.8445 0.1413 -0.2400 0.057 Uiso 1 1 calc R . .
H9B H 0.6381 0.1682 -0.2311 0.057 Uiso 1 1 calc R . .
H9C H 0.6769 0.0150 -0.2625 0.057 Uiso 1 1 calc R . .
C6 C 0.9036(3) 0.0922(2) 0.0813(2) 0.0199(5) Uani 1 1 d . . .
C8 C 0.9637(3) -0.0318(3) -0.1263(2) 0.0226(5) Uani 1 1 d . . .
H8 H 0.9387 -0.0535 -0.2113 0.027 Uiso 1 1 calc R . .
O4 O 0.5208(2) 0.79841(19) 0.4385(2) 0.0339(5) Uani 1 1 d . . .
N2 N 0.2525(4) 0.3904(3) 0.9317(2) 0.0380(6) Uani 0.543(6) 1 d P A 1
O5 O 0.2702(5) 0.4273(4) 1.1344(2) 0.0802(10) Uani 0.543(6) 1 d P A 1
C14 C 0.2303(14) 0.5369(10) 0.9537(10) 0.081(3) Uani 0.543(6) 1 d PU A 1
H14A H 0.2241 0.5815 1.0405 0.121 Uiso 0.543(6) 1 calc PR A 1
H14B H 0.1167 0.5383 0.9085 0.121 Uiso 0.543(6) 1 calc PR A 1
H14C H 0.3355 0.5863 0.9266 0.121 Uiso 0.543(6) 1 calc PR A 1
C15 C 0.2626(8) 0.3474(6) 1.0287(5) 0.0347(14) Uani 0.543(6) 1 d P A 1
C16 C 0.2670(16) 0.2987(12) 0.8099(10) 0.098(3) Uani 0.543(6) 1 d PU A 1
H16A H 0.2858 0.2095 0.8146 0.147 Uiso 0.543(6) 1 calc PR A 1
H16B H 0.3714 0.3392 0.7753 0.147 Uiso 0.543(6) 1 calc PR A 1
H16C H 0.1535 0.2861 0.7584 0.147 Uiso 0.543(6) 1 calc PR A 1
N2' N 0.2525(4) 0.3904(3) 0.9317(2) 0.0380(6) Uani 0.457(6) 1 d P A 2
O5' O 0.2702(5) 0.4273(4) 1.1344(2) 0.0802(10) Uani 0.457(6) 1 d P A 2
C14' C 0.3148(14) 0.2528(11) 0.9051(10) 0.069(3) Uani 0.457(6) 1 d PU A 2
H14D H 0.3384 0.2345 0.9813 0.103 Uiso 0.457(6) 1 calc PR A 2
H14E H 0.4277 0.2556 0.8641 0.103 Uiso 0.457(6) 1 calc PR A 2
H14F H 0.2183 0.1797 0.8528 0.103 Uiso 0.457(6) 1 calc PR A 2
C15' C 0.2516(13) 0.4703(10) 1.0455(7) 0.058(2) Uani 0.457(6) 1 d P A 2
C16' C 0.2144(14) 0.4285(11) 0.8251(9) 0.066(3) Uani 0.457(6) 1 d PU A 2
H16D H 0.1737 0.5171 0.8494 0.100 Uiso 0.457(6) 1 calc PR A 2
H16E H 0.1176 0.3582 0.7703 0.100 Uiso 0.457(6) 1 calc PR A 2
H16F H 0.3263 0.4361 0.7836 0.100 Uiso 0.457(6) 1 calc PR A 2
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'
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 0.0060 '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
O2 Co1 O2 180.00(6) 2_666 .
O2 Co1 O3 88.52(6) 2_666 2_666
O2 Co1 O3 91.48(6) . 2_666
O2 Co1 O3 91.48(6) 2_666 .
O2 Co1 O3 88.52(6) . .
O3 Co1 O3 180.0 2_666 .
O2 Co1 N1 89.79(7) 2_666 .
O2 Co1 N1 90.21(7) . .
O3 Co1 N1 95.19(7) 2_666 .
O3 Co1 N1 84.81(7) . .
O2 Co1 N1 90.21(7) 2_666 2_666
O2 Co1 N1 89.79(7) . 2_666
O3 Co1 N1 84.81(7) 2_666 2_666
O3 Co1 N1 95.19(7) . 2_666
N1 Co1 N1 180.00(8) . 2_666
C7 O1 C9 117.0(2) . .
C10 O2 Co1 126.62(15) . .
Co1 O3 H3B 120(2) . .
Co1 O3 H3A 109.9 . .
H3B O3 H3A 96.4 . .
C1 N1 C2 116.9(2) . .
C1 N1 Co1 119.09(15) . .
C2 N1 Co1 123.84(15) . .
C13 C11 C12 119.0(2) . .
C13 C11 C10 120.1(2) . .
C12 C11 C10 120.9(2) . .
C13 C12 C11 120.6(2) 2_776 .
C13 C12 H12 119.7 2_776 .
C11 C12 H12 119.7 . .
C12 C13 C11 120.4(2) 2_776 .
C12 C13 H13 119.8 2_776 .
C11 C13 H13 119.8 . .
O4 C10 O2 125.7(2) . .
O4 C10 C11 117.1(2) . .
O2 C10 C11 117.2(2) . .
N1 C1 C3 123.6(2) . .
N1 C1 H1 118.2 . .
C3 C1 H1 118.2 . .
C4 C3 C1 119.6(2) . .
C4 C3 H3 120.2 . .
C1 C3 H3 120.2 . .
C3 C4 C5 116.9(2) . .
C3 C4 C6 120.6(2) . .
C5 C4 C6 122.5(2) . .
C2 C5 C4 119.8(2) . .
C2 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
N1 C2 C5 123.2(2) . .
N1 C2 H2 118.4 . .
C5 C2 H2 118.4 . .
O1 C7 C8 123.9(2) . .
O1 C7 C6 116.8(2) . .
C8 C7 C6 119.3(2) . .
O1 C9 H9A 109.5 . .
O1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C6 C7 119.2(2) 2_755 .
C8 C6 C4 118.5(2) 2_755 .
C7 C6 C4 122.3(2) . .
C7 C8 C6 121.5(2) . 2_755
C7 C8 H8 119.3 . .
C6 C8 H8 119.3 2_755 .
C15 N2 C16 121.0(6) . .
C15 N2 C14 117.4(5) . .
C16 N2 C14 121.6(6) . .
N2 C14 H14A 109.5 . .
N2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O5 C15 N2 122.2(5) . .
N2 C16 H16A 109.5 . .
N2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
H14D C14' H14E 109.5 . .
H14D C14' H14F 109.5 . .
H14E C14' H14F 109.5 . .
H16D C16' H16E 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0946(15) 2_666
Co1 O2 2.0946(15) .
Co1 O3 2.1177(17) 2_666
Co1 O3 2.1177(17) .
Co1 N1 2.1564(19) .
Co1 N1 2.1564(19) 2_666
O1 C7 1.372(3) .
O1 C9 1.433(3) .
O2 C10 1.265(3) .
O3 H3B 0.84(3) .
O3 H3A 0.8501 .
N1 C1 1.336(3) .
N1 C2 1.341(3) .
C11 C13 1.395(3) .
C11 C12 1.394(3) .
C11 C10 1.512(3) .
C12 C13 1.386(3) 2_776
C12 H12 0.9300 .
C13 C12 1.386(3) 2_776
C13 H13 0.9300 .
C10 O4 1.254(3) .
C1 C3 1.385(3) .
C1 H1 0.9300 .
C3 C4 1.385(3) .
C3 H3 0.9300 .
C4 C5 1.395(3) .
C4 C6 1.489(3) .
C5 C2 1.382(3) .
C5 H5 0.9300 .
C2 H2 0.9300 .
C7 C8 1.389(3) .
C7 C6 1.405(3) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C6 C8 1.389(3) 2_755
C8 C6 1.389(3) 2_755
C8 H8 0.9300 .
N2 C15 1.315(6) .
N2 C16 1.435(11) .
N2 C14 1.475(10) .
O5 C15 1.223(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C14' H14D 0.9600 .
C14' H14E 0.9600 .
C14' H14F 0.9600 .
C16' H16D 0.9600 .
C16' H16E 0.9600 .
C16' H16F 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Co1 O2 C10 -17(100) 2_666 .
O3 Co1 O2 C10 16.87(19) 2_666 .
O3 Co1 O2 C10 -163.13(19) . .
N1 Co1 O2 C10 112.07(19) . .
N1 Co1 O2 C10 -67.93(19) 2_666 .
O2 Co1 N1 C1 -138.41(18) 2_666 .
O2 Co1 N1 C1 41.59(18) . .
O3 Co1 N1 C1 133.09(18) 2_666 .
O3 Co1 N1 C1 -46.91(18) . .
N1 Co1 N1 C1 134(100) 2_666 .
O2 Co1 N1 C2 36.25(19) 2_666 .
O2 Co1 N1 C2 -143.75(19) . .
O3 Co1 N1 C2 -52.25(19) 2_666 .
O3 Co1 N1 C2 127.75(19) . .
N1 Co1 N1 C2 -51(100) 2_666 .
C13 C11 C12 C13 0.3(4) . 2_776
C10 C11 C12 C13 179.9(2) . 2_776
C12 C11 C13 C12 -0.3(4) . 2_776
C10 C11 C13 C12 -179.9(2) . 2_776
Co1 O2 C10 O4 -0.6(4) . .
Co1 O2 C10 C11 179.68(13) . .
C13 C11 C10 O4 11.9(3) . .
C12 C11 C10 O4 -167.8(2) . .
C13 C11 C10 O2 -168.4(2) . .
C12 C11 C10 O2 12.0(3) . .
C2 N1 C1 C3 -1.6(4) . .
Co1 N1 C1 C3 173.39(19) . .
N1 C1 C3 C4 2.0(4) . .
C1 C3 C4 C5 -0.3(4) . .
C1 C3 C4 C6 -178.2(2) . .
C3 C4 C5 C2 -1.5(4) . .
C6 C4 C5 C2 176.3(2) . .
C1 N1 C2 C5 -0.4(4) . .
Co1 N1 C2 C5 -175.18(19) . .
C4 C5 C2 N1 2.0(4) . .
C9 O1 C7 C8 -7.1(4) . .
C9 O1 C7 C6 170.8(2) . .
O1 C7 C6 C8 -177.5(2) . 2_755
C8 C7 C6 C8 0.5(4) . 2_755
O1 C7 C6 C4 2.0(3) . .
C8 C7 C6 C4 180.0(2) . .
C3 C4 C6 C8 49.6(3) . 2_755
C5 C4 C6 C8 -128.1(3) . 2_755
C3 C4 C6 C7 -129.8(3) . .
C5 C4 C6 C7 52.4(3) . .
O1 C7 C8 C6 177.3(2) . 2_755
C6 C7 C8 C6 -0.5(4) . 2_755
C16 N2 C15 O5 172.2(6) . .
C14 N2 C15 O5 -6.3(8) . .
