#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313056.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_4313056
loop_
_publ_author_name
'Yong Cui'
'Helen L. Ngo'
'Peter S. White'
'Wenbin Lin'
_publ_section_title
;
 Hierarchical Assembly of Homochiral Porous Solids Using Coordination and
 Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              652
_journal_page_last               654
_journal_paper_doi               10.1021/ic025932d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C39 H45 Co N3 O9'
_chemical_formula_weight         758.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.937(2)
_cell_length_b                   14.482(3)
_cell_length_c                   26.758(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3850.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_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  0.0976
_diffrn_reflns_av_sigmaI/netI    0.2138
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8903
_diffrn_reflns_theta_full        24.88
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.503
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.2068
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2563
_reflns_number_gt                2866
_reflns_number_total             5862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025932d-2_s2_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3850.9(13)
_cod_database_code               4313056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Co Co 0.67017(14) -0.50278(14) 0.17882(5) 0.0239(4) Uani 1 1 d . . .
O1 O 0.8063(8) -0.4239(6) 0.1246(2) 0.024(2) Uani 1 1 d . . .
O2 O 0.6112(7) -0.3735(6) 0.1538(3) 0.025(2) Uani 1 1 d . . .
O3 O 0.8454(8) 0.0438(6) -0.0637(3) 0.028(2) Uani 1 1 d . . .
O4 O 0.5667(8) 0.4266(6) 0.1150(3) 0.032(2) Uani 1 1 d . . .
O5 O 0.7332(8) 0.3647(6) 0.1588(3) 0.027(2) Uani 1 1 d . . .
O6 O 0.5261(8) -0.0483(6) -0.0684(3) 0.030(2) Uani 1 1 d . . .
O7 O 0.5052(9) -0.5399(6) 0.2211(3) 0.041(3) Uani 1 1 d . . .
O8 O 0.7943(8) -0.4674(6) 0.2348(3) 0.038(3) Uani 1 1 d . . .
C1 C 0.7362(11) -0.0386(8) 0.0010(3) 0.015(3) Uani 1 1 d . . .
C2 C 0.8454(11) -0.0279(7) -0.0317(4) 0.019(3) Uani 1 1 d . . .
C3 C 0.9528(12) -0.0915(8) -0.0325(4) 0.027(3) Uani 1 1 d . . .
H3A H 1.0248 -0.0821 -0.0542 0.033 Uiso 1 1 calc R . .
C4 C 0.9522(12) -0.1699(8) -0.0005(4) 0.027(3) Uani 1 1 d . . .
H4A H 1.0224 -0.2124 -0.0009 0.032 Uiso 1 1 calc R . .
C5 C 0.8344(12) -0.2611(8) 0.0629(4) 0.020(3) Uani 1 1 d . . .
H5A H 0.9037 -0.3042 0.0617 0.024 Uiso 1 1 calc R . .
C6 C 0.7251(12) -0.2746(9) 0.0948(4) 0.025(3) Uani 1 1 d . . .
C7 C 0.6225(12) -0.2077(9) 0.0982(4) 0.024(3) Uani 1 1 d . . .
H7A H 0.5528 -0.2155 0.1210 0.028 Uiso 1 1 calc R . .
C8 C 0.6251(12) -0.1312(8) 0.0681(4) 0.021(3) Uani 1 1 d . . .
H8B H 0.5561 -0.0879 0.0702 0.025 Uiso 1 1 calc R . .
C9 C 0.7322(11) -0.1172(8) 0.0337(4) 0.019(3) Uani 1 1 d . . .
C10 C 0.8394(11) -0.1811(8) 0.0324(4) 0.021(3) Uani 1 1 d . . .
C11 C 0.7169(14) -0.3620(9) 0.1262(4) 0.023(3) Uani 1 1 d . . .
C12 C 0.6282(10) 0.0318(8) -0.0002(4) 0.018(3) Uani 1 1 d . . .
C13 C 0.5284(11) 0.0264(8) -0.0368(4) 0.021(3) Uani 1 1 d . . .
C14 C 0.4253(12) 0.0971(9) -0.0409(4) 0.033(3) Uani 1 1 d . . .
H14A H 0.3551 0.0900 -0.0635 0.039 Uiso 1 1 calc R . .
C15 C 0.4313(13) 0.1740(9) -0.0115(4) 0.034(3) Uani 1 1 d . . .
H15A H 0.3689 0.2211 -0.0161 0.041 Uiso 1 1 calc R . .
C16 C 0.5341(14) 0.2639(9) 0.0583(4) 0.037(4) Uani 1 1 d . . .
H16A H 0.4685 0.3094 0.0555 0.044 Uiso 1 1 calc R . .
C17 C 0.6348(12) 0.2713(9) 0.0926(4) 0.022(3) Uani 1 1 d . . .
C18 C 0.7314(12) 0.2024(9) 0.0996(4) 0.026(3) Uani 1 1 d . . .
H18A H 0.7971 0.2098 0.1240 0.032 Uiso 1 1 calc R . .
C19 C 0.7304(12) 0.1218(9) 0.0700(4) 0.023(3) Uani 1 1 d . . .
H19A H 0.7935 0.0754 0.0754 0.028 Uiso 1 1 calc R . .
C20 C 0.6294(11) 0.1120(8) 0.0309(4) 0.018(3) Uani 1 1 d . . .
C21 C 0.5321(11) 0.1832(8) 0.0263(4) 0.022(3) Uani 1 1 d . . .
C22 C 0.6440(13) 0.3560(9) 0.1239(4) 0.027(3) Uani 1 1 d . . .
N1 N 0.2780(13) -0.5876(14) 0.2089(5) 0.091(6) Uani 1 1 d . . .
C23 C 0.3831(19) -0.5447(13) 0.1963(5) 0.074(6) Uani 1 1 d . . .
H23A H 0.3779 -0.5120 0.1664 0.089 Uiso 1 1 calc R . .
C24 C 0.2834(19) -0.6518(17) 0.2610(6) 0.103(8) Uani 1 1 d D . .
C25 C 0.361(3) -0.7318(19) 0.2351(15) 0.30(3) Uani 1 1 d D . .
H25A H 0.3767 -0.7806 0.2587 0.453 Uiso 1 1 calc R . .
H25B H 0.4460 -0.7093 0.2229 0.453 Uiso 1 1 calc R . .
H25C H 0.3091 -0.7550 0.2076 0.453 Uiso 1 1 calc R . .
C26 C 0.1629(19) -0.5902(19) 0.1813(7) 0.107(8) Uani 1 1 d . . .
H26A H 0.1132 -0.5368 0.1755 0.128 Uiso 1 1 calc R . .
C27 C 0.114(3) -0.6892(18) 0.1589(7) 0.144(11) Uani 1 1 d . . .
H27A H 0.0319 -0.6812 0.1407 0.216 Uiso 1 1 calc R . .
H27B H 0.1005 -0.7319 0.1858 0.216 Uiso 1 1 calc R . .
H27C H 0.1824 -0.7128 0.1368 0.216 Uiso 1 1 calc R . .
N2 N -0.2041(9) -0.4923(7) 0.3371(2) 0.093(5) Uiso 1 1 d G . .
C28 C -0.0821(7) -0.5106(8) 0.3605(3) 0.054(4) Uiso 1 1 d G . .
C29 C -0.0732(8) -0.5083(8) 0.4123(3) 0.087(5) Uiso 1 1 d G . .
H29A H 0.0085 -0.5205 0.4279 0.104 Uiso 1 1 calc R . .
C30 C -0.1863(11) -0.4877(8) 0.4407(2) 0.066(4) Uiso 1 1 d G . .
H30A H -0.1803 -0.4861 0.4754 0.079 Uiso 1 1 calc R . .
C31 C -0.3083(9) -0.4694(8) 0.4173(3) 0.094(7) Uiso 1 1 d G . .
H31A H -0.3840 -0.4556 0.4364 0.112 Uiso 1 1 calc R . .
C32 C -0.3172(7) -0.4717(7) 0.3655(3) 0.046(4) Uiso 1 1 d G . .
C33 C 0.0278(19) -0.5385(19) 0.3226(7) 0.169(13) Uani 1 1 d . . .
H33A H 0.1100 -0.5514 0.3401 0.253 Uiso 1 1 calc R . .
H33B H 0.0422 -0.4889 0.2994 0.253 Uiso 1 1 calc R . .
H33C H -0.0006 -0.5926 0.3047 0.253 Uiso 1 1 calc R . .
C34 C -0.420(3) -0.4558(15) 0.3348(6) 0.151(11) Uani 1 1 d . . .
H34A H -0.4988 -0.4411 0.3540 0.227 Uiso 1 1 calc R . .
H34B H -0.4370 -0.5099 0.3151 0.227 Uiso 1 1 calc R . .
H34C H -0.3986 -0.4050 0.3132 0.227 Uiso 1 1 calc R . .
N3 N -0.1779(10) -0.8017(7) 0.3147(3) 0.033(3) Uiso 1 1 d . . .
O9 O 0.0153(10) -0.8376(7) 0.2708(3) 0.059(3) Uiso 1 1 d . . .
C35 C -0.0618(14) -0.8414(10) 0.3111(5) 0.047(4) Uiso 1 1 d . . .
H35A H -0.0305 -0.8746 0.3385 0.057 Uiso 1 1 calc R . .
C36 C -0.2502(13) -0.8134(9) 0.3628(4) 0.033(3) Uiso 1 1 d . . .
H36A H -0.2136 -0.8660 0.3806 0.040 Uiso 1 1 calc R . .
H36B H -0.3447 -0.8253 0.3564 0.040 Uiso 1 1 calc R . .
C37 C -0.2360(15) -0.7265(10) 0.3951(5) 0.049(4) Uiso 1 1 d . . .
H37A H -0.2847 -0.7348 0.4257 0.073 Uiso 1 1 calc R . .
H37B H -0.2719 -0.6744 0.3773 0.073 Uiso 1 1 calc R . .
H37C H -0.1427 -0.7160 0.4023 0.073 Uiso 1 1 calc R . .
C38 C -0.2389(14) -0.7499(10) 0.2734(4) 0.040(4) Uiso 1 1 d . . .
H38A H -0.1695 -0.7224 0.2528 0.048 Uiso 1 1 calc R . .
H38B H -0.2957 -0.7010 0.2864 0.048 Uiso 1 1 calc R . .
C39 C -0.3249(18) -0.8193(12) 0.2419(6) 0.075(5) Uiso 1 1 d . . .
H39A H -0.3662 -0.7871 0.2145 0.112 Uiso 1 1 calc R . .
H39B H -0.3933 -0.8460 0.2627 0.112 Uiso 1 1 calc R . .
H39C H -0.2677 -0.8672 0.2291 0.112 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
_geom_angle_publ_flag
O8 Co O7 98.4(3) . . ?
O8 Co O2 100.6(3) . . ?
O7 Co O2 100.8(3) . . ?
O8 Co O5 104.0(3) . 1_545 ?
O7 Co O5 98.0(3) . 1_545 ?
O2 Co O5 146.3(3) . 1_545 ?
O8 Co O4 165.4(3) . 1_545 ?
O7 Co O4 86.2(3) . 1_545 ?
O2 Co O4 92.1(3) . 1_545 ?
O5 Co O4 61.5(3) 1_545 1_545 ?
O8 Co O1 89.0(3) . . ?
O7 Co O1 161.3(3) . . ?
O2 Co O1 60.8(3) . . ?
O5 Co O1 96.8(3) 1_545 . ?
O4 Co O1 90.9(3) 1_545 . ?
O8 Co C11 95.6(4) . . ?
O7 Co C11 131.6(4) . . ?
O2 Co C11 30.8(4) . . ?
O5 Co C11 123.0(4) 1_545 . ?
O4 Co C11 91.6(3) 1_545 . ?
O1 Co C11 29.9(3) . . ?
C11 O1 Co 85.1(6) . . ?
C11 O2 Co 94.1(7) . . ?
C22 O4 Co 87.0(7) . 1_565 ?
C22 O5 Co 94.0(7) . 1_565 ?
C23 O7 Co 116.5(8) . . ?
C2 C1 C9 119.3(10) . . ?
C2 C1 C12 118.1(10) . . ?
C9 C1 C12 122.6(9) . . ?
O3 C2 C1 118.8(10) . . ?
O3 C2 C3 119.7(10) . . ?
C1 C2 C3 121.5(10) . . ?
C2 C3 C4 120.6(11) . . ?
C3 C4 C10 117.6(11) . . ?
C6 C5 C10 119.6(11) . . ?
C5 C6 C7 120.4(11) . . ?
C5 C6 C11 119.8(11) . . ?
C7 C6 C11 119.8(11) . . ?
C8 C7 C6 120.3(11) . . ?
C7 C8 C9 120.7(11) . . ?
C10 C9 C8 119.1(11) . . ?
C10 C9 C1 118.9(10) . . ?
C8 C9 C1 121.9(10) . . ?
C9 C10 C5 119.7(10) . . ?
C9 C10 C4 122.0(11) . . ?
C5 C10 C4 118.3(11) . . ?
O1 C11 O2 120.0(11) . . ?
O1 C11 C6 122.2(11) . . ?
O2 C11 C6 117.7(12) . . ?
O1 C11 Co 64.9(6) . . ?
O2 C11 Co 55.1(6) . . ?
C6 C11 Co 172.4(10) . . ?
C13 C12 C20 117.3(10) . . ?
C13 C12 C1 119.5(10) . . ?
C20 C12 C1 122.8(9) . . ?
O6 C13 C12 119.1(10) . . ?
O6 C13 C14 119.9(10) . . ?
C12 C13 C14 121.0(10) . . ?
C15 C14 C13 120.1(11) . . ?
C14 C15 C21 121.0(12) . . ?
C17 C16 C21 118.1(12) . . ?
C16 C17 C18 122.6(12) . . ?
C16 C17 C22 119.3(12) . . ?
C18 C17 C22 118.2(11) . . ?
C17 C18 C19 120.8(11) . . ?
C18 C19 C20 119.2(11) . . ?
C21 C20 C12 122.4(10) . . ?
C21 C20 C19 117.4(10) . . ?
C12 C20 C19 120.2(10) . . ?
C20 C21 C15 118.0(11) . . ?
C20 C21 C16 121.8(11) . . ?
C15 C21 C16 120.2(11) . . ?
O5 C22 O4 117.5(11) . . ?
O5 C22 C17 121.9(11) . . ?
O4 C22 C17 120.5(11) . . ?
C23 N1 C26 124.3(17) . . ?
C23 N1 C24 118.0(14) . . ?
C26 N1 C24 117.5(15) . . ?
N1 C23 O7 128.4(15) . . ?
C25 C24 N1 93.3(18) . . ?
N1 C26 C27 118(2) . . ?
C28 N2 C32 120.0 . . ?
C29 C28 N2 120.0 . . ?
C29 C28 C33 128.1(10) . . ?
N2 C28 C33 111.8(9) . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C34 C32 C31 131.3(13) . . ?
C34 C32 N2 108.7(13) . . ?
C31 C32 N2 120.0 . . ?
C35 N3 C38 122.8(11) . . ?
C35 N3 C36 116.4(11) . . ?
C38 N3 C36 120.7(10) . . ?
N3 C35 O9 123.9(13) . . ?
N3 C36 C37 110.6(10) . . ?
N3 C38 C39 107.7(12) . . ?
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
Co O8 2.007(8) . ?
Co O7 2.063(8) . ?
Co O2 2.072(8) . ?
Co O5 2.089(8) 1_545 ?
Co O4 2.242(8) 1_545 ?
Co O1 2.290(7) . ?
Co C11 2.520(12) . ?
O1 C11 1.262(14) . ?
O2 C11 1.295(14) . ?
O3 C2 1.345(12) . ?
O4 C22 1.301(14) . ?
O4 Co 2.242(8) 1_565 ?
O5 C22 1.294(13) . ?
O5 Co 2.089(8) 1_565 ?
O6 C13 1.372(12) . ?
O7 C23 1.386(19) . ?
C1 C2 1.403(14) . ?
C1 C9 1.436(15) . ?
C1 C12 1.481(14) . ?
C2 C3 1.410(14) . ?
C3 C4 1.421(15) . ?
C4 C10 1.435(15) . ?
C5 C6 1.395(15) . ?
C5 C10 1.418(15) . ?
C6 C7 1.410(16) . ?
C6 C11 1.522(16) . ?
C7 C8 1.370(15) . ?
C8 C9 1.422(15) . ?
C9 C10 1.412(15) . ?
C12 C13 1.396(14) . ?
C12 C20 1.429(15) . ?
C13 C14 1.452(15) . ?
C14 C15 1.364(16) . ?
C15 C21 1.430(15) . ?
C16 C17 1.363(16) . ?
C16 C21 1.449(15) . ?
C17 C18 1.396(16) . ?
C17 C22 1.488(17) . ?
C18 C19 1.411(17) . ?
C19 C20 1.457(14) . ?
C20 C21 1.418(15) . ?
N1 C23 1.26(2) . ?
N1 C26 1.36(2) . ?
N1 C24 1.68(2) . ?
C24 C25 1.557(18) . ?
C26 C27 1.63(3) . ?
N2 C28 1.3900 . ?
N2 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 C33 1.543(19) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C34 1.331(19) . ?
N3 C35 1.293(15) . ?
N3 C38 1.466(15) . ?
N3 C36 1.485(14) . ?
O9 C35 1.325(14) . ?
C36 C37 1.532(17) . ?
C38 C39 1.57(2) . ?
