#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/20/4332021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332021
loop_
_publ_author_name
'Zang, Shuangquan'
'Su, Yang'
'Li, Yizhi'
'Zhu, Huizhen'
'Meng, Qingjin'
_publ_section_title
;
 One Dense and Two Open Chiral Metal−Organic Frameworks: 
 Crystal Structures and Physical Properties
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2972
_journal_page_last               2978
_journal_paper_doi               10.1021/ic0520418
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_formula_sum            'C72 H80 Co4 N8 O36'
_chemical_formula_weight         1869.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 105.222(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   24.495(9)
_cell_length_b                   8.320(2)
_cell_length_c                   11.375(3)
_cell_measurement_reflns_used    162
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.77
_cell_measurement_theta_min      2.17
_cell_volume                     2236.9(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6086
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.636
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3841
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0577
_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)+(0.1200P)²+1.5215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                3451
_reflns_number_total             3841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0520418sup3.cif
_cod_data_source_block           41208cm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2237.0(12)
_cod_original_sg_symbol_Hall     'C 2y '
_cod_original_sg_symbol_H-M      'C2 '
_cod_database_code               4332021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
Co1 Co 0.18520(3) 0.50811(8) -0.06344(6) 0.0302(2) Uani 1 1 d .
N2 N 0.1837(2) 0.4804(6) -0.2542(5) 0.0358(13) Uani 1 1 d .
C8 C 0.1951(3) 0.1454(7) 0.0057(6) 0.0328(13) Uani 1 1 d .
C3 C 0.1438(3) 0.1362(8) 0.0523(6) 0.0365(14) Uani 1 1 d .
C2 C 0.0962(3) 0.2198(8) 0.0013(6) 0.0359(13) Uani 1 1 d .
C1 C 0.0482(2) 0.2066(7) 0.0492(5) 0.0297(12) Uani 1 1 d .
C6 C 0.0511(3) 0.1253(8) 0.1533(6) 0.0376(14) Uani 1 1 d .
H5 H 0.0202 0.1196 0.1863 0.045 Uiso 1 1 calc R
C5 C 0.1028(2) 0.0491(8) 0.2103(6) 0.0383(16) Uani 1 1 d .
H6 H 0.1058 -0.0081 0.2819 0.046 Uiso 1 1 calc R
C4 C 0.1478(2) 0.0571(7) 0.1636(6) 0.0338(13) Uani 1 1 d .
H7 H 0.1818 0.0100 0.2051 0.041 Uiso 1 1 calc R
C9 C 0.2322(3) 0.4505(8) 0.2175(6) 0.0401(14) Uani 1 1 d .
H8 H 0.2642 0.4108 0.1978 0.048 Uiso 1 1 calc R
C10 C 0.2304(3) 0.4480(8) 0.3345(7) 0.0398(15) Uani 1 1 d .
H9 H 0.2611 0.4069 0.3932 0.048 Uiso 1 1 calc R
C11 C 0.1841(2) 0.5047(10) 0.3707(5) 0.0391(13) Uani 1 1 d .
C12 C 0.1394(3) 0.5593(7) 0.2811(6) 0.0327(13) Uani 1 1 d .
H11 H 0.1069 0.5941 0.3011 0.039 Uiso 1 1 calc R
C13 C 0.1417(3) 0.5638(8) 0.1585(6) 0.0361(14) Uani 1 1 d .
H12 H 0.1112 0.6045 0.0988 0.043 Uiso 1 1 d R
C16 C 0.1884(2) 0.5117(10) -0.4947(5) 0.0325(11) Uani 1 1 d .
C15 C 0.2019(3) 0.3659(8) -0.4345(6) 0.0385(14) Uani 1 1 d .
H14 H 0.2126 0.2788 -0.4746 0.046 Uiso 1 1 calc R
C14 C 0.1996(3) 0.3503(8) -0.3142(6) 0.0369(14) Uani 1 1 d .
H15 H 0.2086 0.2527 -0.2739 0.044 Uiso 1 1 calc R
C18 C 0.1701(3) 0.6264(8) -0.3144(6) 0.0365(14) Uani 1 1 d .
H16 H 0.1595 0.7136 -0.2742 0.044 Uiso 1 1 calc R
C17 C 0.1725(3) 0.6418(8) -0.4346(6) 0.0374(14) Uani 1 1 d .
H17 H 0.1634 0.7394 -0.4749 0.045 Uiso 1 1 calc R
C7 C 0.0855(3) 0.3087(8) -0.1173(6) 0.0382(14) Uani 1 1 d .
N1 N 0.1895(2) 0.5082(10) 0.1283(5) 0.0422(11) Uani 1 1 d .
O4 O 0.22838(16) 0.0389(5) 0.0348(4) 0.0298(9) Uani 1 1 d .
O3 O 0.20219(19) 0.2624(6) -0.0505(4) 0.0341(10) Uani 1 1 d .
O2 O 0.06823(18) 0.2263(5) -0.2100(4) 0.0352(10) Uani 1 1 d .
O1 O 0.09873(16) 0.4582(5) -0.1112(4) 0.0317(9) Uani 1 1 d .
O5 O 0.0000 0.2982(8) 0.0000 0.0344(13) Uani 1 2 d S
O6 O 0.15942(17) 0.7407(6) -0.0738(4) 0.0339(9) Uani 1 1 d .
H6A H 0.178(3) 0.821(10) -0.108(7) 0.041 Uiso 1 1 d .
H6B H 0.161(3) 0.797(9) 0.003(7) 0.041 Uiso 1 1 d .
O7 O 0.43230(17) 0.8363(5) 0.4280(4) 0.0360(10) Uani 1 1 d .
H7A H 0.4549 0.8845 0.4869 0.043 Uiso 1 1 d R
H7B H 0.4067 0.7899 0.4535 0.043 Uiso 1 1 d R
O8 O 0.4750(2) 0.1282(5) 0.4043(4) 0.0417(11) Uani 1 1 d .
H8A H 0.5051 0.1364 0.4616 0.050 Uiso 1 1 d R
H8B H 0.4826 0.1380 0.3359 0.050 Uiso 1 1 d R
O9 O 0.5145(4) 0.2978(12) 0.2620(9) 0.041(2) Uani 0.50 1 d P
H9D H 0.5224 0.3803 0.3074 0.049 Uiso 0.50 1 d PR
H9A H 0.5342 0.2985 0.2106 0.049 Uiso 0.50 1 d PR
O10 O 0.5449(4) 0.5746(12) 0.4216(9) 0.045(2) Uani 0.50 1 d P
H10D H 0.5144 0.6120 0.4334 0.054 Uiso 0.50 1 d PR
H10C H 0.5674 0.5484 0.4894 0.054 Uiso 0.50 1 d PR
O11 O 0.4854(4) 0.1823(12) 0.9504(9) 0.045(2) Uani 0.50 1 d P
H11B H 0.5069 0.1124 0.9314 0.054 Uiso 0.50 1 d PR
H11C H 0.4903 0.2723 0.9194 0.054 Uiso 0.50 1 d PR
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
O6 Co1 O4 100.42(17) . 4
O6 Co1 O3 173.21(18) . .
O4 Co1 O3 86.16(17) 4 .
O6 Co1 O1 84.01(16) . .
O4 Co1 O1 172.57(16) 4 .
O3 Co1 O1 89.62(17) . .
O6 Co1 N1 89.4(3) . .
O4 Co1 N1 93.66(17) 4 .
O3 Co1 N1 88.5(2) . .
O1 Co1 N1 92.33(18) . .
O6 Co1 N2 96.89(19) . .
O4 Co1 N2 85.37(17) 4 .
O3 Co1 N2 85.23(18) . .
O1 Co1 N2 88.19(17) . .
N1 Co1 N2 173.7(3) . .
C14 N2 C18 120.1(5) . .
C14 N2 Co1 129.8(4) . .
C18 N2 Co1 109.7(4) . .
O4 C8 O3 124.6(6) . .
O4 C8 C3 116.3(6) . .
O3 C8 C3 118.9(6) . .
C2 C3 C4 118.4(6) . .
C2 C3 C8 122.4(6) . .
C4 C3 C8 118.5(5) . .
C3 C2 C1 120.2(6) . .
C3 C2 C7 124.5(6) . .
C1 C2 C7 114.5(5) . .
C6 C1 O5 118.1(5) . .
C6 C1 C2 121.0(6) . .
O5 C1 C2 120.1(5) . .
C1 C6 C5 117.6(6) . .
C1 C6 H5 121.2 . .
C5 C6 H5 121.2 . .
C4 C5 C6 121.7(6) . .
C4 C5 H6 119.1 . .
C6 C5 H6 119.1 . .
C5 C4 C3 120.5(6) . .
C5 C4 H7 119.8 . .
C3 C4 H7 119.8 . .
N1 C9 C10 122.2(6) . .
N1 C9 H8 118.9 . .
C10 C9 H8 118.9 . .
C9 C10 C11 122.1(6) . .
C9 C10 H9 118.9 . .
C11 C10 H9 118.9 . .
C12 C11 C10 116.8(6) . .
C12 C11 C16 125.0(5) . 1_556
C10 C11 C16 118.1(5) . 1_556
C11 C12 C13 121.0(6) . .
C11 C12 H11 119.5 . .
C13 C12 H11 119.5 . .
N1 C13 C12 119.5(5) . .
N1 C13 H12 120.6 . .
C12 C13 H12 119.9 . .
C17 C16 C15 119.9(5) . .
C17 C16 C11 125.2(6) . 1_554
C15 C16 C11 114.2(6) . 1_554
C16 C15 C14 120.0(6) . .
C16 C15 H14 120.0 . .
C14 C15 H14 120.0 . .
N2 C14 C15 120.0(6) . .
N2 C14 H15 120.0 . .
C15 C14 H15 120.0 . .
C17 C18 N2 119.9(6) . .
C17 C18 H16 120.1 . .
N2 C18 H16 120.1 . .
C16 C17 C18 120.1(6) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
O2 C7 O1 127.5(6) . .
O2 C7 C2 115.7(6) . .
O1 C7 C2 116.6(6) . .
C9 N1 C13 118.4(6) . .
C9 N1 Co1 126.0(5) . .
C13 N1 Co1 115.5(4) . .
C8 O4 Co1 137.1(4) . 4_545
C8 O3 Co1 141.1(4) . .
C7 O1 Co1 115.6(4) . .
C1 O5 C1 113.7(7) 2 .
Co1 O6 H6A 122(5) . .
Co1 O6 H6B 118(4) . .
H6A O6 H6B 97(6) . .
H7A O7 H7B 109.5 . .
H8A O8 H8B 109.8 . .
H9D O9 H9A 109.5 . .
H10D O10 H10C 109.8 . .
O11 O11 H11B 88.9 2_657 .
O11 O11 H11C 106.5 2_657 .
H11B O11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O6 2.030(5) .
Co1 O4 2.072(4) 4
Co1 O3 2.084(5) .
Co1 O1 2.086(4) .
Co1 N1 2.155(5) .
Co1 N2 2.173(5) .
N2 C14 1.388(9) .
N2 C18 1.391(8) .
C8 O4 1.190(7) .
C8 O3 1.202(8) .
C8 C3 1.490(9) .
C3 C2 1.350(9) .
C3 C4 1.407(9) .
C2 C1 1.425(8) .
C2 C7 1.500(9) .
C1 C6 1.349(9) .
C1 O5 1.393(7) .
C6 C5 1.413(9) .
C6 H5 0.9300 .
C5 C4 1.345(8) .
C5 H6 0.9300 .
C4 H7 0.9300 .
C9 N1 1.341(8) .
C9 C10 1.344(10) .
C9 H8 0.9300 .
C10 C11 1.386(9) .
C10 H9 0.9300 .
C11 C12 1.363(8) .
C11 C16 1.508(8) 1_556
C12 C13 1.411(9) .
C12 H11 0.9300 .
C13 N1 1.385(8) .
C13 H12 0.9301 .
C16 C17 1.389(11) .
C16 C15 1.390(10) .
C16 C11 1.508(8) 1_554
C15 C14 1.392(9) .
C15 H14 0.9300 .
C14 H15 0.9300 .
C18 C17 1.390(10) .
C18 H16 0.9300 .
C17 H17 0.9300 .
C7 O2 1.236(8) .
C7 O1 1.282(8) .
O4 Co1 2.072(4) 4_545
O5 C1 1.393(7) 2
O6 H6A 0.95(8) .
O6 H6B 0.98(8) .
O7 H7A 0.8500 .
O7 H7B 0.8501 .
O8 H8A 0.8500 .
O8 H8B 0.8499 .
O9 H9D 0.8500 .
O9 H9A 0.8500 .
O10 H10D 0.8501 .
O10 H10C 0.8500 .
O11 O11 1.167(17) 2_657
O11 H11B 0.8500 .
O11 H11C 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11C O9 0.85 2.05 2.601(15) 122.2 2_656
O10 H10D O10 0.85 2.49 3.17(2) 138.4 2_656
O9 H9A O11 0.85 2.01 2.601(15) 125.4 2_656
O8 H8A O8 0.85 1.48 2.201(9) 140.7 2_656
O9 H9D O10 0.85 2.06 2.905(14) 177.3 .
O8 H8B O9 0.85 1.85 2.525(11) 134.8 .
O6 H6A O4 0.95(8) 2.53(8) 3.072(6) 116(6) 1_565
