#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/52/7035225.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_7035225
loop_
_publ_author_name
'Xu, Zhong-Xuan'
'Kang, Yao'
'Han, Min-Le'
'Li, Dong-Sheng'
'Zhang, Jian'
_publ_section_title
;
 Integration of a semi-rigid proline ligand and 4,4'-bipyridine in the
 synthesis of homochiral metal-organic frameworks with helices.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11052
_journal_page_last               11056
_journal_paper_doi               10.1039/c5dt01151e
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C58 H56 Co3 N8 O20'
_chemical_formula_weight         1361.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-21 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.3994(3)
_cell_length_b                   11.3994(3)
_cell_length_c                   41.5243(12)
_cell_measurement_reflns_used    5646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8090
_cell_measurement_theta_min      3.8440
_cell_volume                     4673.0(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            10861
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-coloured
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2103
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.735
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0623
_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)+(0.1122P)²+14.9499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                5062
_reflns_number_total             5354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01151e2.cif
_cod_data_source_block           1-L_CCDC-1050242
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035224--7035225.cif.
;
_cod_original_sg_symbol_H-M      P3(2)21
_cod_database_code               7035225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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 0.52658(8) 0.52658(8) 0.0000 0.0104(3) Uani 1 2 d S . .
Co2 Co 0.61893(7) 0.51295(7) 0.110060(17) 0.0137(2) Uani 1 1 d . . .
O1 O 0.6984(4) 0.4366(4) 0.07815(9) 0.0191(9) Uani 1 1 d . . .
O1W O -0.1517(12) 0.4739(12) -0.0296(2) 0.041(3) Uani 0.50 1 d P . .
O2 O 0.6020(4) 0.4324(4) 0.03099(10) 0.0223(9) Uani 1 1 d . . .
O2W O -0.1674(7) 0.2132(8) -0.04086(16) 0.0622(19) Uani 1 1 d . . .
O3 O 0.9755(7) 0.5705(7) 0.03643(15) 0.0550(16) Uiso 1 1 d . . .
O3W O 0.7607(9) 0.2402(8) 0.1563(2) 0.081(2) Uani 1 1 d . . .
O4 O 1.0249(4) 0.4397(4) 0.17432(9) 0.0202(9) Uani 1 1 d . . .
O5 O 1.2442(4) 0.5515(4) 0.18211(9) 0.0210(9) Uani 1 1 d . . .
O6 O 1.5400(4) 0.6066(4) 0.08563(9) 0.0179(8) Uani 1 1 d . . .
O7 O 1.4502(4) 0.5897(5) 0.03674(9) 0.0203(9) Uani 1 1 d . . .
N1 N 0.8592(7) 0.3509(9) 0.05130(14) 0.048(2) Uani 1 1 d . . .
N2 N 0.8035(5) 0.7038(5) 0.11112(11) 0.0211(12) Uani 1 1 d . . .
N3 N 1.4270(6) 1.3240(5) 0.11286(12) 0.0230(12) Uani 1 1 d . . .
N4 N -0.2859(5) -0.2859(5) 0.0000 0.0131(13) Uani 1 2 d S . .
N5 N 0.3359(6) 0.3359(6) 0.0000 0.0161(15) Uani 1 2 d S . .
C1 C 0.6749(6) 0.4072(6) 0.04866(13) 0.0181(13) Uani 1 1 d . . .
C2 C 0.7339(9) 0.3253(11) 0.03418(19) 0.052(3) Uani 1 1 d . . .
H2A H 0.7535 0.3473 0.0113 0.063 Uiso 1 1 calc R . .
C3 C 0.6374(13) 0.1720(12) 0.0383(4) 0.101(6) Uani 1 1 d . . .
H3A H 0.5748 0.1545 0.0559 0.122 Uiso 1 1 calc R . .
H3B H 0.5859 0.1330 0.0188 0.122 Uiso 1 1 calc R . .
C4 C 0.7288(15) 0.1126(16) 0.0456(4) 0.104(6) Uani 1 1 d . . .
H4A H 0.7623 0.0937 0.0259 0.125 Uiso 1 1 calc R . .
H4B H 0.6814 0.0301 0.0582 0.125 Uiso 1 1 calc R . .
C5 C 0.8450(9) 0.2270(11) 0.0651(2) 0.055(3) Uani 1 1 d . . .
H5A H 0.8220 0.2199 0.0878 0.066 Uiso 1 1 calc R . .
H5B H 0.9281 0.2240 0.0628 0.066 Uiso 1 1 calc R . .
C6 C 0.9667(8) 0.4730(8) 0.05206(19) 0.0398(17) Uiso 1 1 d . . .
C7 C 1.0783(7) 0.4936(9) 0.07398(15) 0.0371(18) Uani 1 1 d . . .
C8 C 1.0578(7) 0.4771(8) 0.10703(15) 0.0318(17) Uani 1 1 d . . .
H8A H 0.9714 0.4441 0.1155 0.038 Uiso 1 1 calc R . .
C9 C 1.1675(7) 0.5103(7) 0.12738(13) 0.0207(13) Uani 1 1 d . . .
C10 C 1.2937(6) 0.5518(6) 0.11491(14) 0.0182(12) Uani 1 1 d . . .
H10A H 1.3668 0.5754 0.1286 0.022 Uiso 1 1 calc R . .
C11 C 1.3113(6) 0.5581(6) 0.08188(14) 0.0180(12) Uani 1 1 d . . .
C12 C 1.2050(7) 0.5325(7) 0.06158(14) 0.0269(14) Uani 1 1 d . . .
H12A H 1.2189 0.5415 0.0394 0.032 Uiso 1 1 calc R . .
C13 C 1.1439(6) 0.4987(6) 0.16305(13) 0.0162(12) Uani 1 1 d . . .
C14 C 1.4448(5) 0.5879(5) 0.06705(13) 0.0136(11) Uani 1 1 d . . .
C15 C 0.8064(7) 0.8203(7) 0.1151(2) 0.0348(17) Uani 1 1 d . . .
H15A H 0.7237 0.8179 0.1165 0.042 Uiso 1 1 calc R . .
C16 C 0.9217(8) 0.9443(7) 0.1174(2) 0.0405(19) Uani 1 1 d . . .
H16A H 0.9175 1.0227 0.1210 0.049 Uiso 1 1 calc R . .
C17 C 1.0498(6) 0.9489(6) 0.11394(14) 0.0235(14) Uani 1 1 d . . .
C18 C 1.0458(7) 0.8279(7) 0.10979(17) 0.0294(16) Uani 1 1 d . . .
H18A H 1.1260 0.8260 0.1076 0.035 Uiso 1 1 calc R . .
C19 C 0.9223(6) 0.7079(6) 0.10880(15) 0.0220(13) Uani 1 1 d . . .
H19A H 0.9223 0.6268 0.1064 0.026 Uiso 1 1 calc R . .
C20 C 1.1783(7) 1.0793(7) 0.11397(15) 0.0292(16) Uani 1 1 d . . .
C21 C 1.2723(11) 1.1072(10) 0.0921(2) 0.086(5) Uani 1 1 d . . .
H21A H 1.2564 1.0440 0.0760 0.103 Uiso 1 1 calc R . .
C22 C 1.3944(11) 1.2284(10) 0.0924(2) 0.060(3) Uiso 1 1 d . . .
H22A H 1.4574 1.2413 0.0765 0.073 Uiso 1 1 calc R . .
C23 C 1.3303(7) 1.3036(7) 0.13510(18) 0.0303(15) Uani 1 1 d . . .
H23A H 1.3485 1.3717 0.1500 0.036 Uiso 1 1 calc R . .
C24 C 1.2045(7) 1.1838(7) 0.13633(18) 0.0315(16) Uani 1 1 d . . .
H24A H 1.1397 1.1730 0.1515 0.038 Uiso 1 1 calc R . .
C25 C -0.1919(7) -0.2562(6) 0.02300(14) 0.0236(13) Uani 1 1 d . . .
H25A H -0.2104 -0.3190 0.0393 0.028 Uiso 1 1 calc R . .
C26 C -0.0713(7) -0.1386(7) 0.02348(15) 0.0269(15) Uani 1 1 d . . .
H26A H -0.0089 -0.1237 0.0396 0.032 Uiso 1 1 calc R . .
C27 C -0.0403(7) -0.0403(7) 0.0000 0.0181(17) Uani 1 2 d S . .
C28 C 0.0895(8) 0.0895(8) 0.0000 0.0229(19) Uani 1 2 d S . .
C29 C 0.2117(6) 0.0935(6) 0.00639(15) 0.0210(13) Uani 1 1 d . . .
H29A H 0.2135 0.0144 0.0107 0.025 Uiso 1 1 calc R . .
C30 C 0.3300(6) 0.2179(6) 0.00609(15) 0.0235(14) Uani 1 1 d . . .
H30A H 0.4108 0.2195 0.0104 0.028 Uiso 1 1 calc R . .
O4W O 0.6095(18) 0.9694(18) 0.1277(4) 0.024(4) Uiso 0.25 1 d P A 1
O5W O 1.385(3) 0.885(3) 0.1037(6) 0.057(6) Uiso 0.25 1 d P B 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'
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
O7 Co1 O7 175.8(3) 4_545 1_455
O7 Co1 O2 94.42(17) 4_545 4
O7 Co1 O2 85.37(17) 1_455 4
O7 Co1 O2 85.37(17) 4_545 .
O7 Co1 O2 94.42(17) 1_455 .
O2 Co1 O2 174.2(2) 4 .
O7 Co1 N4 92.10(13) 4_545 1_665
O7 Co1 N4 92.10(13) 1_455 1_665
O2 Co1 N4 92.90(11) 4 1_665
O2 Co1 N4 92.90(11) . 1_665
O7 Co1 N5 87.90(13) 4_545 .
O7 Co1 N5 87.90(13) 1_455 .
O2 Co1 N5 87.10(11) 4 .
O2 Co1 N5 87.10(11) . .
N4 Co1 N5 180.0 1_665 .
O6 Co2 O1 108.45(16) 1_455 .
O6 Co2 N2 86.75(18) 1_455 .
O1 Co2 N2 91.53(19) . .
O6 Co2 N3 93.31(19) 1_455 1_445
O1 Co2 N3 93.1(2) . 1_445
N2 Co2 N3 175.11(19) . 1_445
O6 Co2 O5 159.01(16) 1_455 5_565
O1 Co2 O5 92.14(16) . 5_565
N2 Co2 O5 88.72(18) . 5_565
N3 Co2 O5 89.50(18) 1_445 5_565
O6 Co2 O4 99.16(16) 1_455 5_565
O1 Co2 O4 152.13(16) . 5_565
N2 Co2 O4 86.27(17) . 5_565
N3 Co2 O4 88.89(18) 1_445 5_565
O5 Co2 O4 60.07(15) 5_565 5_565
C1 O1 Co2 131.8(4) . .
C1 O2 Co1 164.5(4) . .
C13 O4 Co2 90.2(3) . 5_665
C13 O5 Co2 90.1(3) . 5_665
C14 O6 Co2 143.7(4) . 1_655
C14 O7 Co1 139.6(4) . 1_655
C6 N1 C5 127.5(7) . .
C6 N1 C2 120.9(8) . .
C5 N1 C2 111.6(8) . .
C15 N2 C19 117.3(6) . .
C15 N2 Co2 122.8(5) . .
C19 N2 Co2 119.9(4) . .
C22 N3 C23 116.0(7) . .
C22 N3 Co2 121.8(6) . 1_665
C23 N3 Co2 122.1(4) . 1_665
C25 N4 C25 116.8(7) . 4
C25 N4 Co1 121.6(3) . 1_445
C25 N4 Co1 121.6(3) 4 1_445
C30 N5 C30 116.2(7) 4 .
C30 N5 Co1 121.9(4) 4 .
C30 N5 Co1 121.9(4) . .
O2 C1 O1 126.0(6) . .
O2 C1 C2 117.4(5) . .
O1 C1 C2 116.5(5) . .
N1 C2 C1 111.5(6) . .
N1 C2 C3 103.9(8) . .
C1 C2 C3 111.6(8) . .
C4 C3 C2 105.4(10) . .
C3 C4 C5 102.5(8) . .
N1 C5 C4 104.1(8) . .
O3 C6 N1 123.2(8) . .
O3 C6 C7 119.8(8) . .
N1 C6 C7 116.9(7) . .
C12 C7 C8 119.4(6) . .
C12 C7 C6 119.9(6) . .
C8 C7 C6 120.7(6) . .
C9 C8 C7 119.6(6) . .
C10 C9 C8 120.5(5) . .
C10 C9 C13 120.9(5) . .
C8 C9 C13 118.5(5) . .
C9 C10 C11 119.5(6) . .
C10 C11 C12 120.3(6) . .
C10 C11 C14 121.2(5) . .
C12 C11 C14 118.4(5) . .
C11 C12 C7 120.4(6) . .
O4 C13 O5 119.6(5) . .
O4 C13 C9 120.6(5) . .
O5 C13 C9 119.7(5) . .
O6 C14 O7 125.4(5) . .
O6 C14 C11 118.2(5) . .
O7 C14 C11 116.4(5) . .
N2 C15 C16 125.0(7) . .
C15 C16 C17 117.5(7) . .
C18 C17 C16 117.0(6) . .
C18 C17 C20 122.2(7) . .
C16 C17 C20 120.8(7) . .
C17 C18 C19 120.2(7) . .
N2 C19 C18 122.9(6) . .
C21 C20 C24 116.4(7) . .
C21 C20 C17 121.4(7) . .
C24 C20 C17 122.2(7) . .
C20 C21 C22 121.7(8) . .
N3 C22 C21 124.9(10) . .
N3 C23 C24 122.4(7) . .
C23 C24 C20 118.5(7) . .
N4 C25 C26 123.0(6) . .
C25 C26 C27 120.6(6) . .
C26 C27 C26 116.0(8) 4 .
C26 C27 C28 122.0(4) 4 .
C26 C27 C28 122.0(4) . .
C29 C28 C29 118.0(8) . 4
C29 C28 C27 121.0(4) . .
C29 C28 C27 121.0(4) 4 .
C30 C29 C28 118.5(6) . .
N5 C30 C29 124.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O7 2.056(4) 4_545
Co1 O7 2.056(4) 1_455
Co1 O2 2.115(4) 4
Co1 O2 2.115(4) .
Co1 N4 2.137(6) 1_665
Co1 N5 2.173(7) .
Co2 O6 1.985(4) 1_455
Co2 O1 2.030(4) .
Co2 N2 2.141(5) .
Co2 N3 2.174(5) 1_445
Co2 O5 2.188(4) 5_565
Co2 O4 2.186(4) 5_565
O1 C1 1.262(7) .
O2 C1 1.245(7) .
O3 C6 1.248(10) .
O4 C13 1.265(7) .
O4 Co2 2.186(4) 5_665
O5 C13 1.267(7) .
O5 Co2 2.188(4) 5_665
O6 C14 1.259(7) .
O6 Co2 1.985(4) 1_655
O7 C14 1.260(7) .
O7 Co1 2.056(4) 1_655
N1 C6 1.317(11) .
N1 C5 1.457(13) .
N1 C2 1.488(9) .
N2 C15 1.322(9) .
N2 C19 1.335(8) .
N3 C22 1.283(11) .
N3 C23 1.366(9) .
N3 Co2 2.174(5) 1_665
N4 C25 1.346(7) .
N4 C25 1.346(7) 4
N4 Co1 2.137(6) 1_445
N5 C30 1.337(7) 4
N5 C30 1.337(7) .
C1 C2 1.521(10) .
C2 C3 1.539(17) .
C3 C4 1.531(13) .
C4 C5 1.545(14) .
C6 C7 1.484(10) .
C7 C12 1.381(9) .
C7 C8 1.389(9) .
C8 C9 1.396(9) .
C9 C10 1.372(9) .
C9 C13 1.499(8) .
C10 C11 1.383(8) .
C11 C12 1.381(9) .
C11 C14 1.515(8) .
C15 C16 1.370(10) .
C16 C17 1.443(11) .
C17 C18 1.367(10) .
C17 C20 1.475(8) .
C18 C19 1.389(9) .
C20 C21 1.317(11) .
C20 C24 1.419(10) .
C21 C22 1.387(14) .
C23 C24 1.402(10) .
C25 C26 1.358(9) .
C26 C27 1.391(8) .
C27 C26 1.391(8) 4
C27 C28 1.480(12) .
C28 C29 1.396(8) .
C28 C29 1.396(8) 4
C29 C30 1.385(9) .
