#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:16:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179658 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/11/4511142.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_4511142
loop_
_publ_author_name
'Wen, Li-Li'
'Wang, Feng'
'Feng, Juan'
'Lv, Kang-Le'
'Wang, Cheng-Gang'
'Li, Dong-Feng'
_publ_section_title
;
 Structures, Photoluminescence, and Photocatalytic Properties of Six New
 Metal−Organic Frameworks Based on Aromatic Polycarboxylate Acids
 and Rigid Imidazole-Based Synthons
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3581
_journal_paper_doi               10.1021/cg900317d
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C54 H46 Co3 N8 O18'
_chemical_formula_weight         1271.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.689(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1277(9)
_cell_length_b                   20.548(2)
_cell_length_c                   13.6011(14)
_cell_measurement_reflns_used    1931
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.132
_cell_measurement_theta_min      2.473
_cell_volume                     2498.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13359
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1302
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                3409
_reflns_number_total             4855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900317d_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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_cell_volume        2498.0(4)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4511142
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Co1 Co 1.14314(6) 0.79119(3) 0.86601(5) 0.01989(18) Uani 1 1 d .
Co2 Co 1.0000 1.0000 1.0000 0.0177(2) Uani 1 2 d S
C1 C 0.9545(5) 0.6838(2) 0.7386(4) 0.0324(12) Uani 1 1 d .
H1 H 1.0009 0.6894 0.6843 0.039 Uiso 1 1 calc R
C2 C 0.8912(5) 0.6973(2) 0.8793(4) 0.0286(12) Uani 1 1 d .
H2 H 0.8848 0.7135 0.9421 0.034 Uiso 1 1 calc R
C3 C 0.8505(6) 0.6382(2) 0.7444(4) 0.0391(13) Uani 1 1 d .
H3 H 0.8140 0.6067 0.6965 0.047 Uiso 1 1 calc R
C4 C 0.7129(5) 0.6060(2) 0.8788(4) 0.0320(12) Uani 1 1 d .
C5 C 0.6732(7) 0.6241(3) 0.9669(5) 0.0587(17) Uani 1 1 d U
H5 H 0.7026 0.6643 0.9955 0.070 Uiso 1 1 calc R
C6 C 0.5891(7) 0.5821(3) 1.0134(5) 0.0594(18) Uani 1 1 d U
H6 H 0.5631 0.5949 1.0732 0.071 Uiso 1 1 calc R
C7 C 0.5431(5) 0.5221(2) 0.9733(4) 0.0364(14) Uani 1 1 d .
C8 C 0.5801(6) 0.5070(2) 0.8831(4) 0.0394(14) Uani 1 1 d .
H8 H 0.5470 0.4677 0.8525 0.047 Uiso 1 1 calc R
C9 C 0.6642(6) 0.5477(2) 0.8360(4) 0.0396(14) Uani 1 1 d .
H9 H 0.6879 0.5355 0.7753 0.048 Uiso 1 1 calc R
C10 C 0.8138(5) 0.9867(2) 1.1652(3) 0.0209(10) Uani 1 1 d .
H10 H 0.8020 1.0316 1.1688 0.025 Uiso 1 1 calc R
C11 C 0.8744(6) 0.8925(2) 1.1220(4) 0.0326(13) Uani 1 1 d .
H11 H 0.9133 0.8594 1.0883 0.039 Uiso 1 1 calc R
C12 C 0.8026(5) 0.8832(2) 1.1970(4) 0.0312(12) Uani 1 1 d .
H12 H 0.7838 0.8436 1.2250 0.037 Uiso 1 1 calc R
C13 C 0.6843(5) 0.9593(2) 1.3023(3) 0.0226(11) Uani 1 1 d .
C14 C 0.6971(5) 0.9191(2) 1.3847(4) 0.0251(11) Uani 1 1 d .
H14 H 0.755(5) 0.885(2) 1.391(4) 0.038 Uiso 1 1 d .
C15 C 0.6243(5) 0.9348(2) 1.4614(4) 0.0250(11) Uani 1 1 d .
H15 H 0.637(5) 0.907(2) 1.523(4) 0.038 Uiso 1 1 d .
C16 C 0.5371(5) 0.9913(2) 1.4580(3) 0.0235(11) Uani 1 1 d .
C17 C 0.5264(6) 1.0298(2) 1.3729(4) 0.0381(14) Uani 1 1 d .
H17 H 0.471(6) 1.070(2) 1.368(4) 0.057 Uiso 1 1 d .
C18 C 0.5971(6) 1.0144(2) 1.2958(4) 0.0390(14) Uani 1 1 d .
H18 H 0.5860 1.0410 1.2395 0.047 Uiso 1 1 calc R
C19 C 0.9036(5) 0.8914(2) 0.8353(3) 0.0182(10) Uani 1 1 d .
C20 C 0.7719(5) 0.8543(2) 0.7766(3) 0.0177(10) Uani 1 1 d .
C21 C 0.7816(5) 0.8222(2) 0.6897(3) 0.0195(10) Uani 1 1 d .
H21 H 0.8689 0.8253 0.6646 0.023 Uiso 1 1 calc R
C22 C 0.6618(5) 0.78480(19) 0.6382(3) 0.0179(10) Uani 1 1 d .
C23 C 0.6721(5) 0.7510(2) 0.5435(3) 0.0221(10) Uani 1 1 d .
C24 C 0.5326(5) 0.7809(2) 0.6764(3) 0.0213(10) Uani 1 1 d .
H24 H 0.4534 0.7554 0.6437 0.026 Uiso 1 1 calc R
C25 C 0.3768(5) 0.8116(2) 0.8020(4) 0.0222(10) Uani 1 1 d .
C26 C 0.5195(5) 0.8147(2) 0.7631(3) 0.0203(10) Uani 1 1 d .
C27 C 0.6394(5) 0.8511(2) 0.8126(3) 0.0198(10) Uani 1 1 d .
H27 H 0.6317 0.8737 0.8706 0.024 Uiso 1 1 calc R
N1 N 0.9817(4) 0.72062(16) 0.8236(3) 0.0228(9) Uani 1 1 d .
N2 N 0.8096(4) 0.64719(18) 0.8343(3) 0.0278(10) Uani 1 1 d .
N3 N 0.8830(4) 0.95770(17) 1.1014(3) 0.0239(9) Uani 1 1 d .
N4 N 0.7621(4) 0.94376(17) 1.2247(3) 0.0234(9) Uani 1 1 d .
O1 O 1.0329(3) 0.87507(13) 0.8236(2) 0.0203(7) Uani 1 1 d .
O2 O 0.8758(3) 0.93666(14) 0.8899(2) 0.0260(8) Uani 1 1 d .
O3 O 0.7662(3) 0.76851(15) 0.4930(2) 0.0294(8) Uani 1 1 d .
O4 O 0.5808(3) 0.70549(14) 0.5113(2) 0.0249(7) Uani 1 1 d .
O5 O 0.2732(3) 0.77395(15) 0.7603(2) 0.0282(8) Uani 1 1 d .
O6 O 0.3608(3) 0.84554(15) 0.8755(2) 0.0292(8) Uani 1 1 d .
O7 O 1.1687(4) 0.92999(16) 1.0426(3) 0.0300(9) Uani 1 1 d .
H7A H 1.252(6) 0.936(2) 1.037(4) 0.045 Uiso 1 1 d .
H7B H 1.140(6) 0.894(2) 1.024(4) 0.045 Uiso 1 1 d .
O8 O 0.6152(16) 0.7642(6) 0.0407(10) 0.363(7) Uani 1 1 d .
H8A H 0.5313 0.7565 0.0511 0.545 Uiso 1 1 d R
H8B H 0.6852 0.7741 0.1039 0.545 Uiso 1 1 d R
O9 O 0.4673(4) 0.9345(2) 0.0233(3) 0.0677(13) Uani 1 1 d .
H9B H 0.4439 0.9128 -0.0258 0.101 Uiso 1 1 d R
H9C H 0.4384 0.9332 0.0773 0.101 Uiso 1 1 d 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
O1 Co1 N1 103.49(13) . .
O1 Co1 O5 105.65(12) . 1_655
N1 Co1 O5 99.37(13) . 1_655
O1 Co1 O4 91.49(11) . 4_676
N1 Co1 O4 88.42(13) . 4_676
O5 Co1 O4 158.77(13) 1_655 4_676
O1 Co1 O3 146.63(12) . 4_676
N1 Co1 O3 92.83(13) . 4_676
O5 Co1 O3 100.01(12) 1_655 4_676
O4 Co1 O3 59.65(11) 4_676 4_676
O1 Co1 O6 88.61(11) . 1_655
N1 Co1 O6 158.83(13) . 1_655
O5 Co1 O6 60.23(11) 1_655 1_655
O4 Co1 O6 108.85(12) 4_676 1_655
O3 Co1 O6 85.90(12) 4_676 1_655
O1 Co1 C25 99.69(13) . 1_655
N1 Co1 C25 129.21(15) . 1_655
O5 Co1 C25 30.33(13) 1_655 1_655
O4 Co1 C25 135.56(14) 4_676 1_655
O3 Co1 C25 91.74(13) 4_676 1_655
O6 Co1 C25 29.98(12) 1_655 1_655
N3 Co2 N3 180.00(14) . 3_777
N3 Co2 O7 88.71(14) . .
N3 Co2 O7 91.29(14) 3_777 .
N3 Co2 O7 91.29(14) . 3_777
N3 Co2 O7 88.71(14) 3_777 3_777
O7 Co2 O7 180.000(1) . 3_777
N3 Co2 O2 86.53(13) . .
N3 Co2 O2 93.47(13) 3_777 .
O7 Co2 O2 91.80(13) . .
O7 Co2 O2 88.20(13) 3_777 .
N3 Co2 O2 93.47(13) . 3_777
N3 Co2 O2 86.53(13) 3_777 3_777
O7 Co2 O2 88.20(13) . 3_777
O7 Co2 O2 91.80(13) 3_777 3_777
O2 Co2 O2 179.998(1) . 3_777
C3 C1 N1 110.2(4) . .
C3 C1 H1 124.9 . .
N1 C1 H1 124.9 . .
N1 C2 N2 111.8(4) . .
N1 C2 H2 124.1 . .
N2 C2 H2 124.1 . .
C1 C3 N2 106.4(5) . .
C1 C3 H3 126.8 . .
N2 C3 H3 126.8 . .
C9 C4 C5 119.3(5) . .
C9 C4 N2 120.6(5) . .
C5 C4 N2 120.1(5) . .
C4 C5 C6 119.9(6) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C7 C6 C5 121.8(6) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C8 C7 C6 116.5(5) . .
C8 C7 C7 123.3(6) . 3_667
C6 C7 C7 120.2(7) . 3_667
C7 C8 C9 122.6(5) . .
C7 C8 H8 118.7 . .
C9 C8 H8 118.7 . .
C4 C9 C8 119.9(5) . .
C4 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
N3 C10 N4 111.9(4) . .
N3 C10 H10 124.1 . .
N4 C10 H10 124.1 . .
C12 C11 N3 110.7(4) . .
C12 C11 H11 124.7 . .
N3 C11 H11 124.7 . .
C11 C12 N4 106.4(4) . .
C11 C12 H12 126.8 . .
N4 C12 H12 126.8 . .
C18 C13 C14 119.8(4) . .
C18 C13 N4 120.4(4) . .
C14 C13 N4 119.7(4) . .
C13 C14 C15 119.9(4) . .
C13 C14 H14 121(3) . .
C15 C14 H14 119(3) . .
C14 C15 C16 121.6(4) . .
C14 C15 H15 120(3) . .
C16 C15 H15 118(3) . .
C17 C16 C15 116.3(4) . .
C17 C16 C16 122.4(5) . 3_678
C15 C16 C16 121.3(5) . 3_678
C18 C17 C16 122.7(4) . .
C18 C17 H17 118(3) . .
C16 C17 H17 120(3) . .
C17 C18 C13 119.7(4) . .
C17 C18 H18 120.2 . .
C13 C18 H18 120.2 . .
O2 C19 O1 125.4(4) . .
O2 C19 C20 117.1(4) . .
O1 C19 C20 117.5(4) . .
C21 C20 C27 119.4(4) . .
C21 C20 C19 121.0(4) . .
C27 C20 C19 119.5(4) . .
C20 C21 C22 120.9(4) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C24 C22 C21 118.8(4) . .
C24 C22 C23 120.5(4) . .
C21 C22 C23 120.7(4) . .
O3 C23 O4 119.7(4) . .
O3 C23 C22 120.8(4) . .
O4 C23 C22 119.5(4) . .
C22 C24 C26 121.0(4) . .
C22 C24 H24 119.5 . .
C26 C24 H24 119.5 . .
O6 C25 O5 120.1(4) . .
O6 C25 C26 120.5(4) . .
O5 C25 C26 119.4(4) . .
O6 C25 Co1 64.4(2) . 1_455
O5 C25 Co1 55.9(2) . 1_455
C26 C25 Co1 172.8(3) . 1_455
C27 C26 C24 119.0(4) . .
C27 C26 C25 120.6(4) . .
C24 C26 C25 120.4(4) . .
C26 C27 C20 120.8(4) . .
C26 C27 H27 119.6 . .
C20 C27 H27 119.6 . .
C2 N1 C1 104.9(4) . .
C2 N1 Co1 126.1(3) . .
C1 N1 Co1 128.6(3) . .
C2 N2 C3 106.6(4) . .
C2 N2 C4 126.0(4) . .
C3 N2 C4 126.9(4) . .
C10 N3 C11 104.6(4) . .
C10 N3 Co2 128.5(3) . .
C11 N3 Co2 126.6(3) . .
C10 N4 C12 106.4(4) . .
C10 N4 C13 125.9(4) . .
C12 N4 C13 127.6(4) . .
C19 O1 Co1 127.8(3) . .
C19 O2 Co2 136.9(3) . .
C23 O3 Co1 88.5(3) . 4_575
C23 O4 Co1 91.0(2) . 4_575
C25 O5 Co1 93.8(3) . 1_455
C25 O6 Co1 85.6(3) . 1_455
Co2 O7 H7A 122(4) . .
Co2 O7 H7B 111(4) . .
H7A O7 H7B 113(5) . .
H8A O8 H8B 110.6 . .
H9B O9 H9C 130.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.020(3) .
Co1 N1 2.065(4) .
Co1 O5 2.072(3) 1_655
Co1 O4 2.165(3) 4_676
Co1 O3 2.228(3) 4_676
Co1 O6 2.259(3) 1_655
Co1 C25 2.497(4) 1_655
Co2 N3 2.096(3) .
Co2 N3 2.096(3) 3_777
Co2 O7 2.101(3) .
Co2 O7 2.101(3) 3_777
Co2 O2 2.129(3) .
Co2 O2 2.129(3) 3_777
C1 C3 1.348(6) .
C1 N1 1.362(6) .
C1 H1 0.9300 .
C2 N1 1.319(5) .
C2 N2 1.343(5) .
C2 H2 0.9300 .
C3 N2 1.361(6) .
C3 H3 0.9300 .
C4 C9 1.366(6) .
C4 C5 1.372(7) .
C4 N2 1.442(6) .
C5 C6 1.389(7) .
C5 H5 0.9300 .
C6 C7 1.379(7) .
C6 H6 0.9300 .
C7 C8 1.372(7) .
C7 C7 1.485(9) 3_667
C8 C9 1.378(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 N3 1.315(5) .
C10 N4 1.346(5) .
C10 H10 0.9300 .
C11 C12 1.332(6) .
C11 N3 1.374(5) .
C11 H11 0.9300 .
C12 N4 1.372(5) .
C12 H12 0.9300 .
C13 C18 1.376(6) .
C13 C14 1.378(6) .
C13 N4 1.422(5) .
C14 C15 1.385(6) .
C14 H14 0.87(4) .
C15 C16 1.402(6) .
C15 H15 0.99(5) .
C16 C17 1.389(6) .
C16 C16 1.484(8) 3_678
C17 C18 1.376(6) .
C17 H17 0.96(5) .
C18 H18 0.9300 .
C19 O2 1.248(5) .
C19 O1 1.268(5) .
C19 C20 1.508(6) .
C20 C21 1.372(6) .
C20 C27 1.395(5) .
C21 C22 1.403(6) .
C21 H21 0.9300 .
C22 C24 1.383(5) .
C22 C23 1.483(6) .
C23 O3 1.257(5) .
C23 O4 1.270(5) .
C24 C26 1.395(6) .
C24 H24 0.9300 .
C25 O6 1.252(5) .
C25 O5 1.264(5) .
C25 C26 1.503(6) .
C25 Co1 2.497(4) 1_455
C26 C27 1.383(6) .
C27 H27 0.9300 .
O3 Co1 2.228(3) 4_575
O4 Co1 2.165(3) 4_575
O5 Co1 2.072(3) 1_455
O6 Co1 2.260(3) 1_455
O7 H7A 0.79(5) .
O7 H7B 0.80(5) .
O8 H8A 0.8223 .
O8 H8B 0.9834 .
O9 H9B 0.7944 .
O9 H9C 0.8299 .
