#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:52:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179601 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/65/4506506.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_4506506
loop_
_publ_author_name
'Yang, Qingxiang'
'Chen, Xingqiu'
'Cui, Jiehu'
'Hu, Jinsong'
'Zhang, Mingdao'
'Qin, Ling'
'Wang, Gaofeng'
'Lu, Qingyi'
'Zheng, Hegen'
_publ_section_title
;
 Metal--Organic Frameworks Based on Flexible V-Shaped Polycarboxylate
 Acids: Hydrogen Bondings, Non-Interpenetrated and Polycatenated
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4072
_journal_paper_doi               10.1021/cg300541n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C32 H27 Co N5 O6'
_chemical_formula_sum            'C32 H27 Co N5 O6'
_chemical_formula_weight         636.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 118.97
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9190(8)
_cell_length_b                   31.530(2)
_cell_length_c                   9.9180(8)
_cell_measurement_reflns_used    1652
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.83
_cell_measurement_theta_min      2.35
_cell_volume                     2713.7(4)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0713
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15077
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0530
_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)+(0.0173P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                3124
_reflns_number_total             4770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300541n_si_002.cif
_cod_data_source_block           3
_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        2714.0(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4506506
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C17 C 1.1024(5) 0.55862(12) 1.0294(5) 0.0474(12) Uani 1 1 d U
H17 H 1.0662 0.5336 1.0501 0.057 Uiso 1 1 calc R
N4 N 1.2013(3) 0.56060(9) 0.9724(4) 0.0340(8) Uani 1 1 d U
C16 C 1.2215(4) 0.60148(11) 0.9613(5) 0.0361(10) Uani 1 1 d U
H16 H 1.2843 0.6125 0.9244 0.043 Uiso 1 1 calc R
C18 C 1.0634(5) 0.59770(12) 1.0524(5) 0.0505(12) Uani 1 1 d U
H18 H 0.9967 0.6046 1.0900 0.061 Uiso 1 1 calc R
N3 N 1.1418(3) 0.62517(9) 1.0092(4) 0.0326(8) Uani 1 1 d U
C12 C 1.2330(5) 0.69358(12) 0.9745(5) 0.0545(12) Uani 1 1 d U
H12 H 1.2936 0.6798 0.9401 0.065 Uiso 1 1 calc R
C13 C 1.1445(4) 0.67063(11) 1.0184(5) 0.0317(10) Uani 1 1 d U
C14 C 1.0590(5) 0.69153(11) 1.0689(5) 0.0475(11) Uani 1 1 d U
H14 H 0.9983 0.6762 1.0997 0.057 Uiso 1 1 calc R
Co1 Co 0.68742(6) 1.013298(14) 0.58557(6) 0.02857(16) Uani 1 1 d U
O2 O 0.6470(3) 1.05612(8) 0.7168(3) 0.0354(7) Uani 1 1 d DU
O3 O 0.4693(3) 1.03046(6) 0.3738(3) 0.0290(6) Uani 1 1 d U
O1 O 0.7211(3) 0.96633(8) 0.4569(4) 0.0356(7) Uani 1 1 d DU
N2 N 1.0435(3) 0.93594(9) 0.9032(4) 0.0336(8) Uani 1 1 d U
N1 N 0.8859(3) 0.98811(9) 0.7698(3) 0.0353(8) Uani 1 1 d U
O5 O 0.5164(3) 1.37081(7) 0.1407(3) 0.0536(9) Uani 1 1 d U
O4 O 0.4954(3) 0.99876(7) 0.1860(3) 0.0384(7) Uani 1 1 d U
O6 O 0.2702(3) 1.38239(7) -0.0252(3) 0.0507(9) Uani 1 1 d U
C32 C 0.3841(5) 1.35915(11) 0.0446(5) 0.0333(10) Uani 1 1 d U
N5 N 0.3416(5) 1.18290(10) -0.0999(4) 0.0427(10) Uani 1 1 d U
C20 C 0.4417(4) 1.07162(10) 0.1587(4) 0.0270(9) Uani 1 1 d U
C29 C 0.3670(4) 1.31228(10) 0.0091(5) 0.0298(9) Uani 1 1 d U
C19 C 0.4710(4) 1.03108(11) 0.2461(4) 0.0298(9) Uani 1 1 d U
C7 C 1.1337(4) 0.80655(11) 1.0178(4) 0.0331(10) Uani 1 1 d U
C10 C 1.1443(4) 0.75958(11) 1.0291(4) 0.0329(10) Uani 1 1 d U
C23 C 0.3777(4) 1.14704(11) -0.0085(5) 0.0345(10) Uani 1 1 d U
C21 C 0.4303(4) 1.10961(10) 0.2225(4) 0.0307(9) Uani 1 1 d U
H21 H 0.4429 1.1100 0.3217 0.037 Uiso 1 1 calc R
C27 C 0.4556(4) 1.24066(11) 0.0859(4) 0.0340(10) Uani 1 1 d U
H27 H 0.5213 1.2218 0.1610 0.041 Uiso 1 1 calc R
C28 C 0.4649(4) 1.28357(11) 0.1179(5) 0.0354(10) Uani 1 1 d U
H28 H 0.5383 1.2933 0.2144 0.042 Uiso 1 1 calc R
C30 C 0.2599(4) 1.29718(10) -0.1325(4) 0.0327(10) Uani 1 1 d U
H30 H 0.1919 1.3160 -0.2061 0.039 Uiso 1 1 calc R
C26 C 0.3490(4) 1.22593(10) -0.0574(4) 0.0302(10) Uani 1 1 d U
C22 C 0.4004(4) 1.14679(10) 0.1400(4) 0.0322(10) Uani 1 1 d U
H22 H 0.3954 1.1722 0.1853 0.039 Uiso 1 1 calc R
C2 C 0.8958(4) 0.94839(11) 0.8148(4) 0.0342(10) Uani 1 1 d U
H2 H 0.8111 0.9310 0.7887 0.041 Uiso 1 1 calc R
C8 C 1.0229(4) 0.82850(11) 1.0378(4) 0.0386(11) Uani 1 1 d U
H8 H 0.9635 0.8139 1.0717 0.046 Uiso 1 1 calc R
C4 C 1.0851(4) 0.89306(11) 0.9571(4) 0.0317(10) Uani 1 1 d U
C25 C 0.4190(4) 1.07152(11) 0.0109(4) 0.0343(10) Uani 1 1 d U
H25 H 0.4249 1.0461 -0.0335 0.041 Uiso 1 1 calc R
C9 C 0.9991(4) 0.87145(11) 1.0084(4) 0.0388(11) Uani 1 1 d U
H9 H 0.9251 0.8856 1.0234 0.047 Uiso 1 1 calc R
C5 C 1.2028(4) 0.87329(11) 0.9463(4) 0.0380(11) Uani 1 1 d U
H5 H 1.2656 0.8884 0.9179 0.046 Uiso 1 1 calc R
C24 C 0.3871(4) 1.10883(10) -0.0736(4) 0.0371(10) Uani 1 1 d U
H24 H 0.3721 1.1083 -0.1737 0.045 Uiso 1 1 calc R
C31 C 0.2508(4) 1.25426(10) -0.1681(4) 0.0349(10) Uani 1 1 d U
H31 H 0.1793 1.2447 -0.2655 0.042 Uiso 1 1 calc R
C1 C 1.0362(4) 1.00154(10) 0.8331(4) 0.0367(11) Uani 1 1 d U
H1 H 1.0668 1.0287 0.8226 0.044 Uiso 1 1 calc R
C6 C 1.2260(4) 0.83060(11) 0.9784(5) 0.0397(11) Uani 1 1 d U
H6 H 1.3073 0.8174 0.9734 0.048 Uiso 1 1 calc R
C11 C 1.2324(5) 0.73740(12) 0.9812(5) 0.0539(12) Uani 1 1 d U
H11 H 1.2945 0.7525 0.9519 0.065 Uiso 1 1 calc R
C3 C 1.1323(4) 0.96972(11) 0.9122(4) 0.0372(11) Uani 1 1 d U
H3 H 1.2394 0.9707 0.9635 0.045 Uiso 1 1 calc R
C15 C 1.0600(5) 0.73516(12) 1.0756(5) 0.0482(11) Uani 1 1 d U
H15 H 1.0013 0.7486 1.1130 0.058 Uiso 1 1 calc R
H2WA H 0.590(4) 1.0789(9) 0.684(5) 0.092(19) Uiso 1 1 d D
H1WA H 0.719(5) 0.9395(7) 0.479(6) 0.12(2) Uiso 1 1 d D
H1WB H 0.648(4) 0.9706(12) 0.364(3) 0.078(18) Uiso 1 1 d D
H2WB H 0.596(5) 1.0425(14) 0.753(5) 0.10(2) Uiso 1 1 d D
H5N H 0.289(4) 1.1794(10) -0.189(4) 0.027(12) Uiso 1 1 d .
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
C18 C17 N4 110.8(4) . .
C18 C17 H17 124.6 . .
N4 C17 H17 124.6 . .
C16 N4 C17 104.5(3) . .
C16 N4 Co1 123.6(3) . 2_746
C17 N4 Co1 131.9(3) . 2_746
N4 C16 N3 112.3(4) . .
N4 C16 H16 123.9 . .
N3 C16 H16 123.9 . .
C17 C18 N3 106.0(4) . .
C17 C18 H18 127.0 . .
N3 C18 H18 127.0 . .
C16 N3 C18 106.4(3) . .
C16 N3 C13 125.9(3) . .
C18 N3 C13 127.6(3) . .
C13 C12 C11 119.8(4) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C14 C13 C12 118.6(4) . .
C14 C13 N3 121.0(4) . .
C12 C13 N3 120.4(4) . .
C13 C14 C15 121.0(4) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
O2 Co1 O1 175.85(13) . .
O2 Co1 N1 94.96(12) . .
O1 Co1 N1 84.42(12) . .
O2 Co1 N4 89.79(13) . 2_756
O1 Co1 N4 94.36(12) . 2_756
N1 Co1 N4 96.43(12) . 2_756
O2 Co1 O3 92.27(10) . .
O1 Co1 O3 88.04(11) . .
N1 Co1 O3 171.42(10) . .
N4 Co1 O3 88.20(10) 2_756 .
O2 Co1 O3 85.73(11) . 3_676
O1 Co1 O3 90.20(10) . 3_676
N1 Co1 O3 92.90(10) . 3_676
N4 Co1 O3 169.96(10) 2_756 3_676
O3 Co1 O3 83.02(9) . 3_676
Co1 O2 H2WA 126(3) . .
Co1 O2 H2WB 106(3) . .
H2WA O2 H2WB 99(4) . .
C19 O3 Co1 117.7(2) . .
C19 O3 Co1 121.9(2) . 3_676
Co1 O3 Co1 96.98(9) . 3_676
Co1 O1 H1WA 120(4) . .
Co1 O1 H1WB 104(3) . .
H1WA O1 H1WB 108(4) . .
C2 N2 C3 106.2(3) . .
C2 N2 C4 122.7(3) . .
C3 N2 C4 130.8(3) . .
C2 N1 C1 104.6(3) . .
C2 N1 Co1 122.8(2) . .
C1 N1 Co1 129.6(2) . .
O6 C32 O5 126.2(4) . .
O6 C32 C29 118.7(4) . .
O5 C32 C29 115.1(3) . .
C23 N5 C26 129.0(4) . .
C23 N5 H5N 116(2) . .
C26 N5 H5N 112(2) . .
C25 C20 C21 118.9(3) . .
C25 C20 C19 120.3(3) . .
C21 C20 C19 120.8(4) . .
C30 C29 C28 118.3(3) . .
C30 C29 C32 121.5(3) . .
C28 C29 C32 120.1(4) . .
O4 C19 O3 123.7(3) . .
O4 C19 C20 116.4(4) . .
O3 C19 C20 119.9(3) . .
C6 C7 C8 116.4(3) . .
C6 C7 C10 122.4(4) . .
C8 C7 C10 121.2(4) . .
C15 C10 C11 115.2(3) . .
C15 C10 C7 123.6(4) . .
C11 C10 C7 121.1(4) . .
C22 C23 N5 124.2(4) . .
C22 C23 C24 118.6(3) . .
N5 C23 C24 117.2(4) . .
C22 C21 C20 120.4(4) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C26 C27 C28 120.0(3) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C29 121.2(4) . .
C27 C28 H28 119.4 . .
C29 C28 H28 119.4 . .
C29 C30 C31 121.4(3) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C27 C26 C31 119.6(3) . .
C27 C26 N5 122.4(3) . .
C31 C26 N5 117.9(4) . .
C21 C22 C23 121.1(3) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
N1 C2 N2 112.1(3) . .
N1 C2 H2 124.0 . .
N2 C2 H2 124.0 . .
C9 C8 C7 121.6(4) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C9 C4 C5 120.7(3) . .
C9 C4 N2 119.2(3) . .
C5 C4 N2 119.9(4) . .
C20 C25 C24 121.0(3) . .
C20 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C4 C9 C8 119.6(4) . .
C4 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C4 C5 C6 118.6(4) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C25 C24 C23 120.0(4) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C26 C31 C30 119.5(3) . .
C26 C31 H31 120.3 . .
C30 C31 H31 120.3 . .
C3 C1 N1 110.0(3) . .
C3 C1 H1 125.0 . .
N1 C1 H1 125.0 . .
C5 C6 C7 122.8(4) . .
C5 C6 H6 118.6 . .
C7 C6 H6 118.6 . .
C10 C11 C12 123.0(4) . .
C10 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C1 C3 N2 107.1(3) . .
C1 C3 H3 126.5 . .
N2 C3 H3 126.5 . .
C10 C15 C14 122.4(4) . .
C10 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C17 C18 1.343(5) .
C17 N4 1.351(5) .
C17 H17 0.9300 .
N4 C16 1.317(4) .
N4 Co1 2.094(3) 2_746
C16 N3 1.332(4) .
C16 H16 0.9300 .
C18 N3 1.364(5) .
C18 H18 0.9300 .
N3 C13 1.436(4) .
C12 C13 1.361(5) .
C12 C11 1.383(5) .
C12 H12 0.9300 .
C13 C14 1.348(5) .
C14 C15 1.377(4) .
C14 H14 0.9300 .
Co1 O2 2.046(3) .
Co1 O1 2.085(3) .
Co1 N1 2.088(3) .
Co1 N4 2.094(3) 2_756
Co1 O3 2.232(2) .
Co1 O3 2.256(2) 3_676
O2 H2WA 0.872(19) .
O2 H2WB 0.865(19) .
O3 C19 1.275(4) .
O3 Co1 2.256(2) 3_676
O1 H1WA 0.877(19) .
O1 H1WB 0.865(19) .
N2 C2 1.351(4) .
N2 C3 1.357(4) .
N2 C4 1.439(4) .
N1 C2 1.317(4) .
N1 C1 1.374(4) .
O5 C32 1.247(4) .
O4 C19 1.262(4) .
O6 C32 1.238(4) .
C32 C29 1.509(4) .
N5 C23 1.384(4) .
N5 C26 1.412(4) .
N5 H5N 0.79(3) .
C20 C25 1.371(5) .
C20 C21 1.385(4) .
C20 C19 1.492(5) .
C29 C30 1.372(5) .
C29 C28 1.383(5) .
C7 C6 1.383(5) .
C7 C8 1.391(5) .
C7 C10 1.485(4) .
C10 C15 1.371(5) .
C10 C11 1.371(5) .
C23 C22 1.378(5) .
C23 C24 1.391(5) .
C21 C22 1.377(4) .
C21 H21 0.9300 .
C27 C26 1.377(5) .
C27 C28 1.383(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C30 C31 1.391(4) .
C30 H30 0.9300 .
C26 C31 1.385(4) .
C22 H22 0.9300 .
C2 H2 0.9300 .
C8 C9 1.381(4) .
C8 H8 0.9300 .
C4 C9 1.367(5) .
C4 C5 1.373(5) .
C25 C24 1.389(4) .
C25 H25 0.9300 .
C9 H9 0.9300 .
C5 C6 1.377(4) .
C5 H5 0.9300 .
C24 H24 0.9300 .
C31 H31 0.9300 .
C1 C3 1.344(4) .
C1 H1 0.9300 .
C6 H6 0.9300 .
C11 H11 0.9300 .
C3 H3 0.9300 .
C15 H15 0.9300 .
