#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/70/4507068.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_4507068
loop_
_publ_author_name
'Qin, Ling'
'Li, Yizhi'
'Guo, Zijian'
'Zheng, Hegen'
_publ_section_title
;
 Structural Diversity and Properties of Six 2D or 3D Metal--Organic
 Frameworks Based on Thiophene-Containing Ligand
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5783
_journal_paper_doi               10.1021/cg3013014
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C23 H14 Co N2 O6 S'
_chemical_formula_sum            'C23 H14 Co N2 O6 S'
_chemical_formula_weight         505.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.4850(10)
_cell_angle_beta                 101.608(2)
_cell_angle_gamma                102.810(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1147(11)
_cell_length_b                   10.4886(12)
_cell_length_c                   14.2851(16)
_cell_measurement_reflns_used    4586
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.422
_cell_measurement_theta_min      2.154
_cell_volume                     1359.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9303
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.8536
_exptl_absorpt_correction_T_min  0.8190
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4648
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0780
_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)+(0.1711P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2375
_reflns_number_gt                3819
_reflns_number_total             4648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3013014_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4507068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.6368(5) 0.3477(5) 0.2770(3) 0.0316(10) Uani 1 1 d .
H1 H 0.6183 0.3174 0.3296 0.038 Uiso 1 1 calc R
C2 C 0.5516(5) 0.2705(5) 0.1781(3) 0.0312(10) Uani 1 1 d .
H2 H 0.4795 0.1899 0.1653 0.037 Uiso 1 1 calc R
C3 C 0.5762(5) 0.3158(5) 0.0989(3) 0.0308(10) Uani 1 1 d .
C4 C 0.6919(5) 0.4328(5) 0.1231(3) 0.0412(12) Uani 1 1 d .
H4 H 0.7157 0.4646 0.0724 0.049 Uiso 1 1 calc R
C5 C 0.7696(5) 0.4996(5) 0.2227(3) 0.0347(11) Uani 1 1 d .
H5 H 0.8467 0.5769 0.2375 0.042 Uiso 1 1 calc R
C6 C 0.4827(5) 0.2490(5) -0.0062(3) 0.0353(11) Uani 1 1 d .
C7 C 0.4655(6) 0.3059(5) -0.0818(4) 0.0447(13) Uani 1 1 d .
H7 H 0.5203 0.3937 -0.0750 0.054 Uiso 1 1 calc R
C8 C 0.3607(6) 0.2220(5) -0.1675(4) 0.0441(13) Uani 1 1 d .
H8 H 0.3373 0.2480 -0.2243 0.053 Uiso 1 1 calc R
C9 C 0.2927(5) 0.0965(5) -0.1636(3) 0.0318(10) Uani 1 1 d .
C10 C 0.1791(5) -0.0190(5) -0.2439(3) 0.0274(10) Uani 1 1 d .
C11 C 0.1448(5) -0.1541(5) -0.2432(3) 0.0341(11) Uani 1 1 d .
H11 H 0.1914 -0.1743 -0.1886 0.041 Uiso 1 1 calc R
C12 C 0.0426(5) -0.2580(5) -0.3228(3) 0.0329(11) Uani 1 1 d .
H12 H 0.0220 -0.3477 -0.3203 0.039 Uiso 1 1 calc R
C13 C 0.0017(5) -0.1059(5) -0.4031(3) 0.0354(11) Uani 1 1 d .
H13 H -0.0479 -0.0884 -0.4580 0.043 Uiso 1 1 calc R
C14 C 0.1022(5) 0.0045(5) -0.3261(3) 0.0356(11) Uani 1 1 d .
H14 H 0.1184 0.0939 -0.3290 0.043 Uiso 1 1 calc R
C15 C 1.1419(4) 0.6378(4) 0.4459(3) 0.0214(9) Uani 1 1 d .
C16 C 1.2729(4) 0.7188(4) 0.4284(3) 0.0234(9) Uani 1 1 d .
C17 C 1.2673(5) 0.8227(5) 0.3890(3) 0.0301(10) Uani 1 1 d .
H17 H 1.1846 0.8479 0.3774 0.036 Uiso 1 1 calc R
C18 C 1.3860(5) 0.8916(5) 0.3661(4) 0.0310(10) Uani 1 1 d .
C19 C 1.5098(5) 0.8544(5) 0.3858(3) 0.0296(10) Uani 1 1 d .
H19 H 1.5893 0.9005 0.3719 0.035 Uiso 1 1 calc R
C20 C 1.5154(4) 0.7493(4) 0.4259(3) 0.0232(9) Uani 1 1 d .
C21 C 1.3988(4) 0.6835(4) 0.4492(3) 0.0226(9) Uani 1 1 d .
H21 H 1.4038 0.6156 0.4788 0.027 Uiso 1 1 calc R
C22 C 1.6457(4) 0.7024(4) 0.4408(3) 0.0239(9) Uani 1 1 d .
C23 C 1.3823(6) 1.0045(6) 0.3228(5) 0.0470(14) Uani 1 1 d .
Co1 Co 0.84911(5) 0.60100(5) 0.45389(4) 0.0193(3) Uani 1 1 d .
N1 N 0.7422(4) 0.4616(4) 0.3001(2) 0.0248(8) Uani 1 1 d .
N2 N -0.0292(4) -0.2376(4) -0.4040(2) 0.0246(8) Uani 1 1 d .
O1 O 1.0269(3) 0.6537(3) 0.4073(2) 0.0289(7) Uani 1 1 d U
O2 O 1.1578(3) 0.5630(3) 0.4981(2) 0.0316(7) Uani 1 1 d U
O3 O 1.6517(3) 0.6148(3) 0.4840(2) 0.0321(7) Uani 1 1 d U
O4 O 1.7448(3) 0.7468(3) 0.4058(2) 0.0260(7) Uani 1 1 d U
O5 O 1.4771(5) 1.0580(6) 0.2945(5) 0.0878(17) Uani 1 1 d U
S1 S 0.36434(14) 0.08523(12) -0.04757(8) 0.0381(4) Uani 1 1 d .
O6 O 1.2654(6) 1.0388(6) 0.3198(5) 0.105(2) Uani 1 1 d U
H6A H 1.1874 1.0370 0.3486 0.157 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'
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
N1 C1 C2 123.5(4) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 119.0(4) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 117.2(4) . .
C2 C3 C6 122.6(4) . .
C4 C3 C6 120.1(4) . .
C5 C4 C3 118.8(4) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 124.4(4) . .
N1 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
C7 C6 C3 128.0(4) . .
C7 C6 S1 109.6(3) . .
C3 C6 S1 122.2(4) . .
C8 C7 C6 113.8(5) . .
C8 C7 H7 123.1 . .
C6 C7 H7 123.1 . .
C7 C8 C9 114.6(4) . .
C7 C8 H8 122.7 . .
C9 C8 H8 122.7 . .
C8 C9 C10 128.3(4) . .
C8 C9 S1 109.6(3) . .
C10 C9 S1 122.1(3) . .
C14 C10 C11 116.9(4) . .
C14 C10 C9 120.0(4) . .
C11 C10 C9 123.1(4) . .
C12 C11 C10 120.1(4) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
N2 C12 C11 123.7(4) . .
N2 C12 H12 118.2 . .
C11 C12 H12 118.2 . .
N2 C13 C14 124.0(4) . .
N2 C13 H13 118.0 . .
C14 C13 H13 118.0 . .
C13 C14 C10 119.3(4) . .
C13 C14 H14 120.4 . .
C10 C14 H14 120.4 . .
O2 C15 O1 125.6(4) . .
O2 C15 C16 117.4(4) . .
O1 C15 C16 116.9(4) . .
C17 C16 C21 120.0(4) . .
C17 C16 C15 120.2(4) . .
C21 C16 C15 119.8(4) . .
C16 C17 C18 120.4(4) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C19 C18 C17 119.1(4) . .
C19 C18 C23 119.5(4) . .
C17 C18 C23 121.4(4) . .
C20 C19 C18 120.4(4) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C21 C20 C19 119.9(4) . .
C21 C20 C22 119.5(4) . .
C19 C20 C22 120.6(4) . .
C20 C21 C16 120.1(4) . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
O3 C22 O4 120.8(4) . .
O3 C22 C20 119.1(4) . .
O4 C22 C20 120.1(4) . .
O3 C22 Co1 58.8(2) . 1_655
O4 C22 Co1 62.1(2) . 1_655
C20 C22 Co1 174.5(3) . 1_655
O5 C23 O6 124.2(5) . .
O5 C23 C18 123.3(5) . .
O6 C23 C18 112.4(5) . .
O2 Co1 O1 111.61(12) 2_766 .
O2 Co1 N2 97.79(13) 2_766 1_666
O1 Co1 N2 84.78(13) . 1_666
O2 Co1 O3 91.46(12) 2_766 1_455
O1 Co1 O3 156.93(13) . 1_455
N2 Co1 O3 92.59(13) 1_666 1_455
O2 Co1 N1 90.28(13) 2_766 .
O1 Co1 N1 88.13(13) . .
N2 Co1 N1 170.79(14) 1_666 .
O3 Co1 N1 91.63(13) 1_455 .
O2 Co1 O4 150.48(12) 2_766 1_455
O1 Co1 O4 97.19(12) . 1_455
N2 Co1 O4 90.91(12) 1_666 1_455
O3 Co1 O4 59.88(11) 1_455 1_455
N1 Co1 O4 84.14(12) . 1_455
O2 Co1 C22 120.82(14) 2_766 1_455
O1 Co1 C22 127.30(13) . 1_455
N2 Co1 C22 92.83(13) 1_666 1_455
O3 Co1 C22 29.77(13) 1_455 1_455
N1 Co1 C22 86.79(13) . 1_455
O4 Co1 C22 30.12(13) 1_455 1_455
C1 N1 C5 116.9(4) . .
C1 N1 Co1 123.4(3) . .
C5 N1 Co1 119.2(3) . .
C12 N2 C13 116.1(4) . .
C12 N2 Co1 125.1(3) . 1_444
C13 N2 Co1 117.2(3) . 1_444
C15 O1 Co1 122.8(3) . .
C15 O2 Co1 164.0(3) . 2_766
C22 O3 Co1 91.4(3) . 1_655
C22 O4 Co1 87.8(2) . 1_655
C9 S1 C6 92.4(2) . .
C23 O6 H6A 144.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.320(6) .
C1 C2 1.396(6) .
C1 H1 0.9300 .
C2 C3 1.390(7) .
C2 H2 0.9300 .
C3 C4 1.398(7) .
C3 C6 1.476(6) .
C4 C5 1.369(6) .
C4 H4 0.9300 .
C5 N1 1.335(6) .
C5 H5 0.9300 .
C6 C7 1.374(7) .
C6 S1 1.721(5) .
C7 C8 1.360(7) .
C7 H7 0.9300 .
C8 C9 1.366(7) .
C8 H8 0.9300 .
C9 C10 1.472(6) .
C9 S1 1.718(4) .
C10 C14 1.388(6) .
C10 C11 1.386(7) .
C11 C12 1.369(6) .
C11 H11 0.9300 .
C12 N2 1.337(6) .
C12 H12 0.9300 .
C13 N2 1.343(6) .
C13 C14 1.375(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O2 1.239(5) .
C15 O1 1.251(5) .
C15 C16 1.515(6) .
C16 C17 1.367(6) .
C16 C21 1.402(6) .
C17 C18 1.407(6) .
C17 H17 0.9300 .
C18 C19 1.392(6) .
C18 C23 1.487(6) .
C19 C20 1.386(6) .
C19 H19 0.9300 .
C20 C21 1.381(6) .
C20 C22 1.503(6) .
C21 H21 0.9300 .
C22 O3 1.249(5) .
C22 O4 1.263(5) .
C22 Co1 2.515(4) 1_655
C23 O5 1.202(7) .
C23 O6 1.306(7) .
Co1 O2 2.018(3) 2_766
Co1 O1 2.058(3) .
Co1 N2 2.150(3) 1_666
Co1 O3 2.152(3) 1_455
Co1 N1 2.157(3) .
Co1 O4 2.223(3) 1_455
Co1 C22 2.515(4) 1_455
N2 Co1 2.150(3) 1_444
O2 Co1 2.018(3) 2_766
O3 Co1 2.152(3) 1_655
O4 Co1 2.224(3) 1_655
O6 H6A 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.005 0.000 444 157 ' '
