#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:56:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179944 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/39/7023925.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_7023925
loop_
_publ_author_name
'Zhou, Li'
'Wang, Chenggang'
'Zheng, Xiaofang'
'Tian, Zhengfang'
'Wen, Lili'
'Qu, Hua'
'Li, Dongfeng'
_publ_section_title
;
 New metal-organic frameworks based on 2,5-thiophenedicarboxylate and
 pyridine- or imidazole-based spacers: syntheses, topological structures,
 and properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16375
_journal_page_last               16386
_journal_paper_doi               10.1039/c3dt51905h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C54 H46 Co2 N14 O14 S3'
_chemical_formula_weight         1329.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   22.9568(15)
_cell_length_b                   13.2642(9)
_cell_length_c                   19.3659(13)
_cell_measurement_reflns_used    13723
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      2.3
_cell_volume                     5897.0(7)
_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      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0370
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50342
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.672
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7116
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0495
_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)+(0.0877P)²+7.3180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                5801
_reflns_number_total             7116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51905h.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      Pbcn
_cod_database_code               7023925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, 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
Co1 Co 0.651455(14) 0.26504(3) 0.134034(17) 0.01884(12) Uani 1 1 d .
N1 N 0.64500(10) 0.42491(17) 0.14730(12) 0.0257(5) Uani 1 1 d .
N2 N 0.62686(10) 0.58513(16) 0.12640(12) 0.0242(5) Uani 1 1 d .
N3 N 0.43736(10) 0.74868(17) -0.10962(12) 0.0256(5) Uani 1 1 d .
N4 N 0.52045(10) 0.76322(18) -0.05447(13) 0.0277(5) Uani 1 1 d .
N5 N 0.66193(10) 1.10569(18) 0.12127(13) 0.0297(5) Uani 1 1 d .
N6 N 0.65184(10) 0.94502(17) 0.09634(14) 0.0279(5) Uani 1 1 d .
O1 O 0.63772(10) 0.24935(17) 0.24372(12) 0.0367(5) Uani 1 1 d .
O2 O 0.72849(10) 0.25775(16) 0.20768(10) 0.0336(5) Uani 1 1 d .
O3 O 0.79543(11) 0.22102(18) 0.55100(11) 0.0432(6) Uani 1 1 d .
O4 O 0.85730(12) 0.1646(3) 0.47255(15) 0.0735(10) Uani 1 1 d .
C1 C 0.69160(14) 0.2516(2) 0.25526(14) 0.0289(6) Uani 1 1 d .
C2 C 0.71147(13) 0.2492(2) 0.32857(15) 0.0320(6) Uani 1 1 d .
C3 C 0.68250(16) 0.2864(3) 0.38418(17) 0.0447(8) Uani 1 1 d .
H3 H 0.6458 0.3161 0.3818 0.054 Uiso 1 1 calc R
C4 C 0.71448(17) 0.2748(3) 0.44596(17) 0.0477(9) Uani 1 1 d .
H4 H 0.7015 0.2973 0.4888 0.057 Uiso 1 1 calc R
C5 C 0.76634(14) 0.2270(3) 0.43609(15) 0.0366(7) Uani 1 1 d .
C6 C 0.80998(15) 0.2027(3) 0.49026(16) 0.0409(8) Uani 1 1 d .
C7 C 0.65135(13) 0.4795(2) 0.20738(16) 0.0321(6) Uani 1 1 d .
H7 H 0.6615 0.4524 0.2500 0.039 Uiso 1 1 calc R
C8 C 0.64069(13) 0.5779(2) 0.19531(15) 0.0305(6) Uani 1 1 d .
H8 H 0.6424 0.6303 0.2272 0.037 Uiso 1 1 calc R
C9 C 0.63010(12) 0.49075(19) 0.10000(15) 0.0268(5) Uani 1 1 d .
H9 H 0.6227 0.4747 0.0541 0.032 Uiso 1 1 calc R
C10 C 0.70700(14) 0.9568(3) 0.1214(2) 0.0500(10) Uani 1 1 d .
H10 H 0.7350 0.9068 0.1272 0.060 Uiso 1 1 calc R
C11 C 0.71268(14) 1.0553(3) 0.1360(2) 0.0501(10) Uani 1 1 d .
H11 H 0.7462 1.0851 0.1536 0.060 Uiso 1 1 calc R
C12 C 0.62647(12) 1.0371(2) 0.09756(16) 0.0289(6) Uani 1 1 d .
H12 H 0.5885 1.0499 0.0833 0.035 Uiso 1 1 calc R
C13 C 0.52776(15) 0.8091(3) -0.11743(18) 0.0443(8) Uani 1 1 d .
H13 H 0.5611 0.8410 -0.1337 0.053 Uiso 1 1 calc R
C14 C 0.47654(14) 0.7985(3) -0.15098(17) 0.0403(7) Uani 1 1 d .
H14 H 0.4689 0.8215 -0.1954 0.048 Uiso 1 1 calc R
C15 C 0.46509(12) 0.7298(2) -0.05214(15) 0.0297(6) Uani 1 1 d .
H15 H 0.4486 0.6973 -0.0143 0.036 Uiso 1 1 calc R
C16 C 0.56074(11) 0.7624(2) 0.00181(15) 0.0262(5) Uani 1 1 d .
C17 C 0.57318(11) 0.6728(2) 0.03575(15) 0.0270(5) Uani 1 1 d .
H17 H 0.5556 0.6127 0.0224 0.032 Uiso 1 1 calc R
C18 C 0.61265(11) 0.67529(19) 0.09021(14) 0.0237(5) Uani 1 1 d .
C19 C 0.63955(12) 0.7653(2) 0.11028(15) 0.0255(5) Uani 1 1 d .
H19 H 0.6665 0.7661 0.1461 0.031 Uiso 1 1 calc R
C21 C 0.58586(12) 0.8533(2) 0.02146(15) 0.0289(6) Uani 1 1 d .
H21 H 0.5765 0.9129 -0.0012 0.035 Uiso 1 1 calc R
S1 S 0.77751(4) 0.19974(7) 0.35066(4) 0.0404(2) Uani 1 1 d .
C20 C 0.62524(11) 0.85293(19) 0.07567(15) 0.0256(5) Uani 1 1 d .
C22 C 0.4866(3) 0.4409(5) 0.2177(4) 0.107(2) Uani 1 1 d .
H22 H 0.4770 0.3829 0.1933 0.128 Uiso 1 1 calc R
C23 C 0.4762(2) 0.5361(4) 0.1947(3) 0.0699(13) Uani 1 1 d .
C24 C 0.4425(3) 0.5564(6) 0.1319(3) 0.0926(19) Uani 1 1 d .
C25 C 0.0639(5) 0.5904(6) 0.6136(4) 0.148(4) Uani 1 1 d D
H25 H 0.0336 0.6234 0.6361 0.178 Uiso 1 1 calc R
C26 C 0.1615(5) 0.5272(9) 0.6142(6) 0.172(4) Uani 1 1 d DU
H26A H 0.1559 0.4579 0.6016 0.258 Uiso 1 1 calc R
H26B H 0.1954 0.5330 0.6431 0.258 Uiso 1 1 calc R
H26C H 0.1669 0.5670 0.5733 0.258 Uiso 1 1 calc R
C27 C 0.1063(8) 0.5772(13) 0.7249(6) 0.277(8) Uani 1 1 d DU
H27A H 0.0968 0.6464 0.7344 0.416 Uiso 1 1 calc R
H27B H 0.1427 0.5606 0.7465 0.416 Uiso 1 1 calc R
H27C H 0.0762 0.5343 0.7428 0.416 Uiso 1 1 calc R
N7 N 0.1111(4) 0.5628(5) 0.6513(4) 0.133(3) Uani 1 1 d D
O5 O 0.0592(3) 0.5749(4) 0.5539(3) 0.142(2) Uani 1 1 d D
O6 O 0.4352(3) 0.4995(5) 0.0838(3) 0.144(2) Uani 1 1 d U
O7 O 0.4215(2) 0.6500(4) 0.1313(2) 0.1021(14) Uani 1 1 d .
H7A H 0.4032 0.6593 0.0955 0.153 Uiso 1 1 calc R
S2 S 0.5000 0.62424(14) 0.2500 0.0643(4) Uani 1 2 d S
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'
S S 0.1246 0.1234 '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
O3 Co1 N3 114.41(10) 2_654 5_665
O3 Co1 N1 92.67(9) 2_654 .
N3 Co1 N1 92.62(9) 5_665 .
O3 Co1 N5 86.04(10) 2_654 1_545
N3 Co1 N5 89.85(9) 5_665 1_545
N1 Co1 N5 177.51(9) . 1_545
O3 Co1 O1 151.40(10) 2_654 .
N3 Co1 O1 94.09(9) 5_665 .
N1 Co1 O1 88.12(9) . .
N5 Co1 O1 91.99(9) 1_545 .
O3 Co1 O2 91.92(9) 2_654 .
N3 Co1 O2 153.16(9) 5_665 .
N1 Co1 O2 91.18(8) . .
N5 Co1 O2 86.74(8) 1_545 .
O1 Co1 O2 59.48(8) . .
C9 N1 C7 105.5(2) . .
C9 N1 Co1 126.43(19) . .
C7 N1 Co1 127.89(19) . .
C9 N2 C8 106.8(2) . .
C9 N2 C18 127.1(2) . .
C8 N2 C18 126.1(2) . .
C15 N3 C14 105.7(2) . .
C15 N3 Co1 130.4(2) . 5_665
C14 N3 Co1 123.08(19) . 5_665
C15 N4 C13 106.9(2) . .
C15 N4 C16 125.6(2) . .
C13 N4 C16 127.0(2) . .
C12 N5 C11 105.2(2) . .
C12 N5 Co1 131.23(19) . 1_565
C11 N5 Co1 123.5(2) . 1_565
C12 N6 C10 106.9(2) . .
C12 N6 C20 126.5(2) . .
C10 N6 C20 126.6(2) . .
C1 O1 Co1 91.66(18) . .
C1 O2 Co1 86.47(17) . .
C6 O3 Co1 127.2(2) . 2_655
O2 C1 O1 122.4(3) . .
O2 C1 C2 119.6(3) . .
O1 C1 C2 118.0(3) . .
C3 C2 C1 126.7(3) . .
C3 C2 S1 112.1(2) . .
C1 C2 S1 121.2(2) . .
C2 C3 C4 112.2(3) . .
C2 C3 H3 123.9 . .
C4 C3 H3 123.9 . .
C5 C4 C3 112.7(3) . .
C5 C4 H4 123.6 . .
C3 C4 H4 123.6 . .
C4 C5 C6 126.2(3) . .
C4 C5 S1 111.4(2) . .
C6 C5 S1 122.4(3) . .
O4 C6 O3 124.9(3) . .
O4 C6 C5 118.8(3) . .
O3 C6 C5 116.3(3) . .
C8 C7 N1 110.1(3) . .
C8 C7 H7 125.0 . .
N1 C7 H7 125.0 . .
C7 C8 N2 106.1(3) . .
C7 C8 H8 127.0 . .
N2 C8 H8 127.0 . .
N1 C9 N2 111.5(2) . .
N1 C9 H9 124.3 . .
N2 C9 H9 124.3 . .
C11 C10 N6 106.0(3) . .
C11 C10 H10 127.0 . .
N6 C10 H10 127.0 . .
C10 C11 N5 110.3(3) . .
C10 C11 H11 124.8 . .
N5 C11 H11 124.8 . .
N5 C12 N6 111.5(2) . .
N5 C12 H12 124.2 . .
N6 C12 H12 124.2 . .
C14 C13 N4 105.9(3) . .
C14 C13 H13 127.0 . .
N4 C13 H13 127.0 . .
C13 C14 N3 109.9(3) . .
C13 C14 H14 125.1 . .
N3 C14 H14 125.1 . .
N3 C15 N4 111.6(3) . .
N3 C15 H15 124.2 . .
N4 C15 H15 124.2 . .
C17 C16 C21 121.9(2) . .
C17 C16 N4 120.1(2) . .
C21 C16 N4 118.1(2) . .
C16 C17 C18 118.2(2) . .
C16 C17 H17 120.9 . .
C18 C17 H17 120.9 . .
C17 C18 C19 121.2(2) . .
C17 C18 N2 120.2(2) . .
C19 C18 N2 118.6(2) . .
C20 C19 C18 118.6(2) . .
C20 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C20 C21 C16 118.4(2) . .
C20 C21 H21 120.8 . .
C16 C21 H21 120.8 . .
C2 S1 C5 91.61(16) . .
C19 C20 C21 121.7(2) . .
C19 C20 N6 118.9(2) . .
C21 C20 N6 119.4(2) . .
C23 C22 C22 111.8(4) . 3_655
C23 C22 H22 124.1 . .
C22 C22 H22 124.1 3_655 .
C22 C23 C24 122.3(5) . .
C22 C23 S2 112.5(5) . .
C24 C23 S2 125.0(5) . .
O6 C24 O7 121.6(7) . .
O6 C24 C23 126.7(7) . .
O7 C24 C23 111.7(5) . .
O5 C25 N7 123.6(9) . .
O5 C25 H25 118.2 . .
N7 C25 H25 118.2 . .
N7 C26 H26A 109.5 . .
N7 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N7 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N7 C27 H27A 109.5 . .
N7 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N7 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 N7 C26 117.5(8) . .
C25 N7 C27 115.7(11) . .
C26 N7 C27 126.7(11) . .
C24 O7 H7A 109.5 . .
C23 S2 C23 91.6(4) . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.027(2) 2_654
Co1 N3 2.101(2) 5_665
Co1 N1 2.141(2) .
Co1 N5 2.142(2) 1_545
Co1 O1 2.157(2) .
Co1 O2 2.274(2) .
N1 C9 1.311(4) .
N1 C7 1.378(4) .
N2 C9 1.354(3) .
N2 C8 1.375(4) .
N2 C18 1.424(3) .
N3 C15 1.307(4) .
N3 C14 1.374(4) .
N3 Co1 2.101(2) 5_665
N4 C15 1.347(4) .
N4 C13 1.373(4) .
N4 C16 1.430(3) .
N5 C12 1.304(4) .
N5 C11 1.374(4) .
N5 Co1 2.142(2) 1_565
N6 C12 1.353(3) .
N6 C10 1.365(4) .
N6 C20 1.423(3) .
O1 C1 1.257(4) .
O2 C1 1.254(4) .
O3 C6 1.247(4) .
O3 Co1 2.027(2) 2_655
O4 C6 1.246(5) .
C1 C2 1.491(4) .
C2 C3 1.359(5) .
C2 S1 1.707(3) .
C3 C4 1.412(5) .
C3 H3 0.9300 .
C4 C5 1.362(5) .
C4 H4 0.9300 .
C5 C6 1.486(4) .
C5 S1 1.713(3) .
C7 C8 1.349(4) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.343(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.351(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.388(4) .
C16 C21 1.389(4) .
C17 C18 1.391(4) .
C17 H17 0.9300 .
C18 C19 1.399(4) .
C19 C20 1.382(4) .
C19 H19 0.9300 .
C21 C20 1.385(4) .
C21 H21 0.9300 .
C22 C23 1.360(8) .
C22 C22 1.394(14) 3_655
C22 H22 0.9300 .
C23 C24 1.467(8) .
C23 S2 1.676(5) .
C24 O6 1.212(7) .
C24 O7 1.331(8) .
C25 O5 1.180(7) .
C25 N7 1.357(8) .
C25 H25 0.9300 .
C26 N7 1.441(8) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N7 1.444(9) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
O7 H7A 0.8200 .
S2 C23 1.676(5) 3_655
