#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:21:01 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/11/7041145.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_7041145
loop_
_publ_author_name
'Wang, Xiu-Li'
'Wu, Xiao-Mei'
'Liu, Guo-Cheng'
'Lin, Hong-Yan'
'Wang, Xiang'
_publ_section_title
;
 The assembly of thiophene-based bis-pyridyl-bis-amide Co(II) coordination
 polymers and their polypyrrole-functionalized hybrid materials for
 boosting their photocatalytic performances.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19341
_journal_page_last               19350
_journal_paper_doi               10.1039/c6dt03430f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C25 H22 Co N4 O8 S'
_chemical_formula_weight         597.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-01 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                71.8090(10)
_cell_angle_beta                 74.8150(10)
_cell_angle_gamma                65.9840(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9581(6)
_cell_length_b                   10.7625(6)
_cell_length_c                   13.6159(7)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.521
_cell_measurement_theta_min      1.594
_cell_volume                     1250.94(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9335
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.521
_diffrn_reflns_theta_min         1.594
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.886
_exptl_transmission_factor_min   0.865
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0494P)²+0.4519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5247
_reflns_number_total             6313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03430f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041144--7041148.cif.
;
_cod_database_code               7041145
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.886
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.87500(2) 0.37051(2) 0.54596(2) 0.02142(8) Uani 1 1 d . .
S1 S 0.42340(6) 0.88711(6) -0.04162(4) 0.04305(15) Uani 1 1 d . U
O1 O 0.83648(14) 0.17321(15) 0.56199(12) 0.0344(3) Uani 1 1 d . .
N1 N 0.89274(17) 0.40374(17) 0.37665(12) 0.0296(3) Uani 1 1 d . .
C1 C 0.69916(18) 0.24347(19) 0.56691(13) 0.0241(4) Uani 1 1 d . .
O1W O 0.9351(3) 0.07878(19) 0.36075(15) 0.0699(6) Uani 1 1 d . .
H1WA H 0.9071 0.1135 0.4141 0.084 Uiso 1 1 d R U
H1WB H 1.0127 0.0064 0.3712 0.084 Uiso 1 1 d R U
O2 O 0.65150(14) 0.37143(14) 0.56649(11) 0.0318(3) Uani 1 1 d . .
N2 N 0.6366(2) 0.6333(2) 0.19301(13) 0.0469(5) Uani 1 1 d . .
H2A H 0.5626 0.6551 0.2418 0.056 Uiso 1 1 calc R U
C2 C 0.58953(18) 0.17649(19) 0.57637(13) 0.0225(3) Uani 1 1 d . .
O2W O 0.8582(2) 0.1662(3) 0.16417(14) 0.0751(6) Uani 1 1 d . .
H2WA H 0.8618 0.1560 0.2280 0.090 Uiso 1 1 d R U
H2WB H 0.8052 0.1221 0.1624 0.090 Uiso 1 1 d R U
O3 O 1.09149(13) 0.25308(14) 0.55304(10) 0.0304(3) Uani 1 1 d . .
N3 N 0.02290(19) 1.17745(19) -0.05033(13) 0.0362(4) Uani 1 1 d . .
H3B H -0.0046 1.1753 0.0154 0.043 Uiso 1 1 calc R U
C3 C 0.61617(18) 0.03559(18) 0.62447(14) 0.0243(4) Uani 1 1 d . .
H3A H 0.7084 -0.0212 0.6448 0.029 Uiso 1 1 calc R U
N4 N 0.83811(17) 0.36012(16) 0.71399(12) 0.0280(3) Uani 1 1 d . .
O4 O 0.81730(14) 0.57762(13) 0.52663(11) 0.0309(3) Uani 1 1 d . .
C4 C 0.50613(19) -0.02124(18) 0.64243(13) 0.0230(3) Uani 1 1 d . .
C5 C 0.36990(18) 0.06539(18) 0.60971(13) 0.0228(3) Uani 1 1 d . .
H5A H 0.2952 0.0291 0.6219 0.027 Uiso 1 1 calc R U
O5 O 0.6979(2) 0.6641(2) 0.01757(13) 0.0684(6) Uani 1 1 d . U
C6 C 0.34322(17) 0.20583(17) 0.55887(12) 0.0204(3) Uani 1 1 d . .
O6 O 0.2137(2) 1.0861(3) -0.16977(13) 0.0911(9) Uani 1 1 d . U
C7 C 0.45427(17) 0.26052(18) 0.54195(13) 0.0215(3) Uani 1 1 d . .
H7A H 0.4378 0.3537 0.5075 0.026 Uiso 1 1 calc R U
C8 C 0.5336(2) -0.17260(19) 0.69746(15) 0.0316(4) Uani 1 1 d . .
H8A H 0.6328 -0.2162 0.7142 0.047 Uiso 1 1 calc R U
H8B H 0.4633 -0.1783 0.7607 0.047 Uiso 1 1 calc R U
H8C H 0.5223 -0.2198 0.6525 0.047 Uiso 1 1 calc R U
C9 C 1.19522(18) 0.30060(18) 0.52626(13) 0.0211(3) Uani 1 1 d . .
C10 C 1.0195(2) 0.3580(2) 0.31247(16) 0.0344(4) Uani 1 1 d . .
H10A H 1.1052 0.2993 0.3413 0.041 Uiso 1 1 calc R U
C11 C 1.0282(2) 0.3944(3) 0.20521(17) 0.0416(5) Uani 1 1 d . .
H11A H 1.1180 0.3581 0.1633 0.050 Uiso 1 1 calc R U
C12 C 0.9041(2) 0.4845(3) 0.16010(16) 0.0423(5) Uani 1 1 d . .
H12A H 0.9087 0.5108 0.0878 0.051 Uiso 1 1 calc R U
C13 C 0.7717(2) 0.5351(2) 0.22553(15) 0.0339(4) Uani 1 1 d . .
C14 C 0.7714(2) 0.4876(2) 0.33297(15) 0.0318(4) Uani 1 1 d . .
H14A H 0.6814 0.5159 0.3770 0.038 Uiso 1 1 calc R U
C15 C 0.6101(2) 0.6973(2) 0.09323(16) 0.0379(5) Uani 1 1 d . .
C16 C 0.4637(2) 0.8118(2) 0.08286(15) 0.0334(4) Uani 1 1 d . .
C17 C 0.3513(2) 0.8717(2) 0.15399(15) 0.0389(5) Uani 1 1 d . .
H17A H 0.3539 0.8441 0.2256 0.047 Uiso 1 1 calc R U
C18 C 0.2304(2) 0.9799(2) 0.10880(15) 0.0384(5) Uani 1 1 d . .
H18A H 0.1452 1.0319 0.1467 0.046 Uiso 1 1 calc R U
C19 C 0.2534(2) 0.9991(2) 0.00308(15) 0.0340(4) Uani 1 1 d . .
C20 C 0.1613(2) 1.0928(2) -0.07960(15) 0.0413(5) Uani 1 1 d . .
C21 C 0.7123(2) 0.4487(2) 0.75598(16) 0.0340(4) Uani 1 1 d . .
H21A H 0.6415 0.5098 0.7133 0.041 Uiso 1 1 calc R U
C22 C 0.6837(2) 0.4530(2) 0.85945(17) 0.0400(5) Uani 1 1 d . .
H22A H 0.5953 0.5161 0.8858 0.048 Uiso 1 1 calc R U
C23 C 0.7876(2) 0.3626(2) 0.92416(16) 0.0385(5) Uani 1 1 d . .
H23A H 0.7702 0.3640 0.9944 0.046 Uiso 1 1 calc R U
C24 C 0.9182(2) 0.2700(2) 0.88223(15) 0.0307(4) Uani 1 1 d . .
C25 C 0.9398(2) 0.2724(2) 0.77608(14) 0.0298(4) Uani 1 1 d . .
H25A H 1.0276 0.2111 0.7475 0.036 Uiso 1 1 calc R U
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'
S S 0.1246 0.1234 '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
O4 Co1 O3 116.71(5) . .
O4 Co1 O2 96.45(5) . .
O3 Co1 O2 146.40(5) . .
O4 Co1 N1 88.95(6) . .
O3 Co1 N1 95.81(6) . .
O2 Co1 N1 89.71(6) . .
O4 Co1 N4 85.65(6) . .
O3 Co1 N4 89.52(6) . .
O2 Co1 N4 87.68(6) . .
N1 Co1 N4 173.70(6) . .
O4 Co1 O1 155.47(5) . .
O3 Co1 O1 87.78(5) . .
O2 Co1 O1 59.37(5) . .
N1 Co1 O1 87.02(6) . .
N4 Co1 O1 96.56(6) . .
C16 S1 C19 91.43(10) . .
C1 O1 Co1 88.37(11) . .
C14 N1 C10 117.33(16) . .
C14 N1 Co1 117.62(13) . .
C10 N1 Co1 124.67(13) . .
O2 C1 O1 120.21(16) . .
O2 C1 C2 118.73(15) . .
O1 C1 C2 121.03(17) . .
C1 O2 Co1 91.94(10) . .
C15 N2 C13 127.31(19) . .
C7 C2 C3 119.88(15) . .
C7 C2 C1 118.23(15) . .
C3 C2 C1 121.76(15) . .
C9 O3 Co1 124.69(12) . .
C20 N3 C24 125.99(17) . 1_464
C2 C3 C4 120.79(15) . .
C21 N4 C25 118.30(17) . .
C21 N4 Co1 119.10(12) . .
C25 N4 Co1 122.53(13) . .
C9 O4 Co1 154.17(13) 2_766 .
C5 C4 C3 118.50(15) . .
C5 C4 C8 120.81(16) . .
C3 C4 C8 120.68(16) . .
C4 C5 C6 121.25(15) . .
C7 C6 C5 119.34(15) . .
C7 C6 C9 119.16(14) . 1_455
C5 C6 C9 121.45(14) . 1_455
C2 C7 C6 120.18(15) . .
O4 C9 O3 124.00(15) 2_766 .
O4 C9 C6 118.02(14) 2_766 1_655
O3 C9 C6 117.98(15) . 1_655
N1 C10 C11 122.63(18) . .
C12 C11 C10 120.0(2) . .
C11 C12 C13 118.23(19) . .
C12 C13 C14 117.89(18) . .
C12 C13 N2 125.85(18) . .
C14 C13 N2 116.25(18) . .
N1 C14 C13 123.79(18) . .
O5 C15 N2 123.1(2) . .
O5 C15 C16 121.63(18) . .
N2 C15 C16 115.27(19) . .
C17 C16 C15 132.55(17) . .
C17 C16 S1 111.37(15) . .
C15 C16 S1 116.08(15) . .
C16 C17 C18 113.40(17) . .
C19 C18 C17 111.84(19) . .
C18 C19 C20 133.4(2) . .
C18 C19 S1 111.96(15) . .
C20 C19 S1 114.57(15) . .
O6 C20 N3 123.53(19) . .
O6 C20 C19 118.2(2) . .
N3 C20 C19 118.27(18) . .
N4 C21 C22 122.67(18) . .
C21 C22 C23 119.43(19) . .
C22 C23 C24 118.72(19) . .
C23 C24 C25 118.55(17) . .
C23 C24 N3 118.03(18) . 1_646
C25 C24 N3 123.42(18) . 1_646
N4 C25 C24 122.32(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.0096(13) .
Co1 O3 2.0172(12) .
Co1 O2 2.1656(13) .
Co1 N1 2.1901(16) .
Co1 N4 2.1944(16) .
Co1 O1 2.2435(14) .
S1 C16 1.7101(18) .
S1 C19 1.716(2) .
O1 C1 1.260(2) .
N1 C14 1.335(2) .
N1 C10 1.336(3) .
C1 O2 1.259(2) .
C1 C2 1.496(2) .
N2 C15 1.359(2) .
N2 C13 1.409(2) .
C2 C7 1.388(2) .
C2 C3 1.394(2) .
O3 C9 1.256(2) .
N3 C20 1.343(3) .
N3 C24 1.417(2) 1_464
C3 C4 1.395(2) .
N4 C21 1.341(3) .
N4 C25 1.343(2) .
O4 C9 1.256(2) 2_766
C4 C5 1.391(2) .
C4 C8 1.507(2) .
C5 C6 1.397(2) .
O5 C15 1.207(3) .
C6 C7 1.391(2) .
C6 C9 1.499(2) 1_455
O6 C20 1.214(3) .
C9 O4 1.256(2) 2_766
C9 C6 1.499(2) 1_655
C10 C11 1.378(3) .
C11 C12 1.377(3) .
C12 C13 1.389(3) .
C13 C14 1.390(3) .
C15 C16 1.483(3) .
C16 C17 1.357(3) .
C17 C18 1.408(3) .
C18 C19 1.359(3) .
C19 C20 1.485(3) .
C21 C22 1.374(3) .
C22 C23 1.385(3) .
C23 C24 1.386(3) .
C24 C25 1.398(3) .
C24 N3 1.417(2) 1_646
