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#$Date: 2020-10-06 10:46:42 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257430 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/98/7239861.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_7239861
loop_
_publ_author_name
'Tu, Qian-Qian'
'Ren, Ling-Ling'
'Cui, Ying-Ying'
'Cheng, Ai-Ling'
'Gao, En-Qing'
_publ_section_title
;
 Assembly of four new cobalt coordination polymers modulated by
 N-coligands: sensitive and selective sensing of nitroaromatics, Fe3+ and
 Cr2O72− in water
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1789
_journal_page_last               1801
_journal_paper_doi               10.1039/C9CE01757G
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C10.8 H7.2 Co0.4 N0.8 O3.2 S0.4'
_chemical_formula_weight         235.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-01-07 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                94.478(3)
_cell_angle_beta                 98.662(3)
_cell_angle_gamma                101.166(3)
_cell_formula_units_Z            5
_cell_length_a                   7.4557(3)
_cell_length_b                   12.6096(5)
_cell_length_c                   13.7586(3)
_cell_measurement_reflns_used    5537
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.9160
_cell_measurement_theta_min      4.5750
_cell_volume                     1246.84(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13236
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_min         4.586
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       rod
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0466
_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)+(0.0713P)²+0.5806P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3869
_reflns_number_total             4408
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01757g2.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 7239861--7239864.cif.

 Adding full bibliography for 7239861--7239864.cif.
;
_cod_original_formula_sum        'C10.80 H7.20 Co0.40 N0.80 O3.20 S0.40'
_cod_database_code               7239861
_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   0.322
_shelx_estimated_absorpt_t_max   0.434
_shelxl_version_number           2013-2
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.84204(7) 0.30593(4) 0.96413(3) 0.03138(17) Uani 1 1 d . . . . .
C1 C 0.6232(4) 0.4573(3) 0.8464(2) 0.0322(7) Uani 1 1 d . . . . .
C2 C 0.5023(4) 0.4497(2) 0.74645(19) 0.0285(6) Uani 1 1 d . . . . .
C3 C 0.4559(4) 0.3528(2) 0.6827(2) 0.0283(6) Uani 1 1 d . . . . .
H3A H 0.4882 0.2893 0.7030 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4441(4) 0.5416(2) 0.7154(2) 0.0303(6) Uani 1 1 d . . . . .
H4A H 0.4707 0.6047 0.7593 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3608(4) 0.3545(2) 0.5890(2) 0.0265(6) Uani 1 1 d . . . . .
C6 C 0.3473(4) 0.5424(2) 0.6210(2) 0.0290(6) Uani 1 1 d . . . . .
C7 C 0.3063(4) 0.4472(2) 0.55583(19) 0.0251(6) Uani 1 1 d . . . . .
C8 C 0.2109(4) 0.4287(2) 0.45210(19) 0.0250(6) Uani 1 1 d . . . . .
C9 C 0.1411(4) 0.5024(2) 0.39420(19) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.1962(4) 0.3228(2) 0.4088(2) 0.0282(6) Uani 1 1 d . . . . .
C11 C 0.0572(4) 0.4675(2) 0.2967(2) 0.0308(6) Uani 1 1 d . . . . .
H11A H 0.0063 0.5156 0.2587 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1189(4) 0.2880(2) 0.3110(2) 0.0319(6) Uani 1 1 d . . . . .
H12A H 0.1146 0.2175 0.2837 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0477(4) 0.3623(2) 0.2549(2) 0.0305(6) Uani 1 1 d . . . . .
C14 C -0.0375(4) 0.3316(3) 0.1481(2) 0.0328(7) Uani 1 1 d . . . . .
C15 C 0.4606(5) 0.2071(3) 1.0256(3) 0.0491(9) Uani 1 1 d . . . . .
H15A H 0.4850 0.2663 1.0738 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2911(5) 0.1319(4) 1.0153(3) 0.0600(11) Uani 1 1 d . . . . .
H16A H 0.2060 0.1414 1.0565 0.072 Uiso 1 1 calc R U . . .
C17 C 0.2527(6) 0.0453(4) 0.9450(3) 0.0595(10) Uani 1 1 d . . . . .
H17A H 0.1426 -0.0061 0.9390 0.071 Uiso 1 1 calc R U . . .
C18 C 0.3793(5) 0.0337(3) 0.8816(3) 0.0482(9) Uani 1 1 d . . . . .
C19 C 0.5455(4) 0.1114(3) 0.8974(2) 0.0357(7) Uani 1 1 d . . . . .
C20 C 0.3462(6) -0.0512(4) 0.8014(3) 0.0660(12) Uani 1 1 d . . . . .
H20A H 0.2365 -0.1035 0.7910 0.079 Uiso 1 1 calc R U . . .
C21 C 0.4701(7) -0.0566(4) 0.7412(3) 0.0716(13) Uani 1 1 d . . . . .
H21A H 0.4430 -0.1109 0.6882 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6451(6) 0.0202(3) 0.7572(3) 0.0519(9) Uani 1 1 d . . . . .
C23 C 0.6822(5) 0.1031(3) 0.8358(2) 0.0364(7) Uani 1 1 d . . . . .
C24 C 0.7836(7) 0.0179(3) 0.6977(3) 0.0605(11) Uani 1 1 d . . . . .
H24A H 0.7628 -0.0340 0.6432 0.073 Uiso 1 1 calc R U . . .
C25 C 0.9464(6) 0.0915(3) 0.7201(3) 0.0559(10) Uani 1 1 d . . . . .
H25A H 1.0394 0.0893 0.6823 0.067 Uiso 1 1 calc R U . . .
C26 C 0.9727(5) 0.1704(3) 0.8003(2) 0.0445(8) Uani 1 1 d . . . . .
H26A H 1.0849 0.2205 0.8152 0.053 Uiso 1 1 calc R U . . .
O1 O 0.6952(3) 0.3750(2) 0.86048(16) 0.0476(6) Uani 1 1 d . . . . .
O2 O 0.6488(3) 0.5422(2) 0.90211(16) 0.0478(6) Uani 1 1 d . . . . .
O3 O -0.0204(3) 0.24471(18) 0.10312(15) 0.0411(5) Uani 1 1 d . . . . .
O4 O -0.1262(3) 0.39527(18) 0.10433(14) 0.0397(5) Uani 1 1 d . . . . .
O5 O 1.0968(3) 0.39274(18) 0.93940(15) 0.0403(5) Uani 1 1 d . . . . .
H5A H 1.1681 0.4099 0.9922 0.060 Uiso 1 1 calc R U . . .
O6 O 0.4533(3) 0.2117(2) 0.46411(17) 0.0495(6) Uani 1 1 d . . . . .
O7 O 0.1550(4) 0.16034(19) 0.51900(17) 0.0503(6) Uani 1 1 d . . . . .
N1 N 0.5866(4) 0.1971(2) 0.96945(18) 0.0360(6) Uani 1 1 d . . . . .
N2 N 0.8446(4) 0.1774(2) 0.85652(17) 0.0335(6) Uani 1 1 d . . . . .
S1 S 0.29457(10) 0.24432(6) 0.49467(5) 0.03093(19) Uani 1 1 d . . . . .
O8 O 0.1617(4) 0.60500(19) 0.43855(16) 0.0335(7) Uani 0.848(4) 1 d . . P A 1
C27 C 0.1195(6) 0.6875(3) 0.3785(3) 0.0379(9) Uani 0.848(4) 1 d . . P A 1
H27A H 0.1397 0.7555 0.4192 0.057 Uiso 0.848(4) 1 calc R U P A 1
H27B H -0.0079 0.6677 0.3466 0.057 Uiso 0.848(4) 1 calc R U P A 1
H27C H 0.1983 0.6946 0.3292 0.057 Uiso 0.848(4) 1 calc R U P A 1
O8' O 0.282(2) 0.6185(10) 0.5938(9) 0.035(4) Uani 0.152(4) 1 d . . P A 2
C27' C 0.322(3) 0.7208(19) 0.6552(18) 0.050(6) Uani 0.152(4) 1 d . . P A 2
H27D H 0.2553 0.7701 0.6236 0.074 Uiso 0.152(4) 1 calc R U P A 2
H27E H 0.4530 0.7511 0.6648 0.074 Uiso 0.152(4) 1 calc R U P A 2
H27F H 0.2853 0.7095 0.7181 0.074 Uiso 0.152(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 O5 93.15(10) . .
O1 Co1 O4 110.10(9) . 1_656
O5 Co1 O4 91.46(9) . 1_656
O1 Co1 N2 89.84(10) . .
O5 Co1 N2 91.73(9) . .
O4 Co1 N2 159.60(9) 1_656 .
O1 Co1 N1 86.53(10) . .
O5 Co1 N1 170.07(9) . .
O4 Co1 N1 97.97(9) 1_656 .
N2 Co1 N1 78.34(10) . .
O1 Co1 O3 168.60(9) . 1_656
O5 Co1 O3 91.91(8) . 1_656
O4 Co1 O3 59.53(8) 1_656 1_656
N2 Co1 O3 100.22(9) . 1_656
N1 Co1 O3 90.23(9) . 1_656
O2 C1 O1 127.5(3) . .
O2 C1 C2 118.0(3) . .
O1 C1 C2 114.4(3) . .
C4 C2 C3 119.5(2) . .
C4 C2 C1 119.5(3) . .
C3 C2 C1 120.9(3) . .
C5 C3 C2 117.8(3) . .
C5 C3 H3A 121.1 . .
C2 C3 H3A 121.1 . .
C2 C4 C6 122.2(3) . .
C2 C4 H4A 118.9 . .
C6 C4 H4A 118.9 . .
C3 C5 C7 123.2(3) . .
C3 C5 S1 126.1(2) . .
C7 C5 S1 110.7(2) . .
O8' C6 C4 123.9(6) . .
O8' C6 C7 117.2(6) . .
C4 C6 C7 118.6(3) . .
C6 C7 C5 118.6(2) . .
C6 C7 C8 128.7(3) . .
C5 C7 C8 112.8(2) . .
C9 C8 C10 118.3(2) . .
C9 C8 C7 128.7(2) . .
C10 C8 C7 113.0(2) . .
O8 C9 C11 124.6(3) . .
O8 C9 C8 116.4(2) . .
C11 C9 C8 119.1(3) . .
C12 C10 C8 123.3(3) . .
C12 C10 S1 126.1(2) . .
C8 C10 S1 110.6(2) . .
C13 C11 C9 121.4(3) . .
C13 C11 H11A 119.3 . .
C9 C11 H11A 119.3 . .
C10 C12 C13 117.5(3) . .
C10 C12 H12A 121.2 . .
C13 C12 H12A 121.2 . .
C11 C13 C12 120.4(3) . .
C11 C13 C14 118.6(3) . .
C12 C13 C14 121.1(3) . .
O3 C14 O4 120.9(3) . .
O3 C14 C13 120.4(3) . .
O4 C14 C13 118.7(3) . .
N1 C15 C16 122.7(4) . .
N1 C15 H15A 118.7 . .
C16 C15 H15A 118.7 . .
C17 C16 C15 119.5(4) . .
C17 C16 H16A 120.2 . .
C15 C16 H16A 120.2 . .
C16 C17 C18 119.7(4) . .
C16 C17 H17A 120.2 . .
C18 C17 H17A 120.2 . .
C17 C18 C19 117.2(4) . .
C17 C18 C20 123.7(4) . .
C19 C18 C20 119.1(4) . .
N1 C19 C18 123.3(3) . .
N1 C19 C23 116.8(3) . .
C18 C19 C23 119.9(3) . .
C21 C20 C18 121.2(4) . .
C21 C20 H20A 119.4 . .
C18 C20 H20A 119.4 . .
C20 C21 C22 121.1(4) . .
C20 C21 H21A 119.5 . .
C22 C21 H21A 119.5 . .
C23 C22 C24 117.1(4) . .
C23 C22 C21 118.9(4) . .
C24 C22 C21 124.0(3) . .
N2 C23 C22 122.3(3) . .
N2 C23 C19 117.9(3) . .
C22 C23 C19 119.8(3) . .
C25 C24 C22 120.0(3) . .
C25 C24 H24A 120.0 . .
C22 C24 H24A 120.0 . .
C24 C25 C26 119.1(4) . .
C24 C25 H25A 120.4 . .
C26 C25 H25A 120.4 . .
N2 C26 C25 122.9(4) . .
N2 C26 H26A 118.5 . .
C25 C26 H26A 118.5 . .
C1 O1 Co1 143.2(2) . .
C14 O3 Co1 85.68(18) . 1_454
C14 O4 Co1 93.43(17) . 1_454
Co1 O5 H5A 109.5 . .
C15 N1 C19 117.6(3) . .
C15 N1 Co1 129.2(2) . .
C19 N1 Co1 112.9(2) . .
C26 N2 C23 118.5(3) . .
C26 N2 Co1 127.6(2) . .
C23 N2 Co1 113.1(2) . .
O7 S1 O6 116.81(16) . .
O7 S1 C10 110.93(14) . .
O6 S1 C10 110.93(14) . .
O7 S1 C5 111.33(14) . .
O6 S1 C5 111.41(14) . .
C10 S1 C5 92.95(13) . .
C9 O8 C27 118.4(2) . .
O8 C27 H27A 109.5 . .
O8 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O8 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C6 O8' C27' 120.8(14) . .
O8' C27' H27D 109.5 . .
O8' C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
O8' C27' H27F 109.5 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.021(2) .
Co1 O5 2.090(2) .
Co1 O4 2.113(2) 1_656
Co1 N2 2.113(2) .
Co1 N1 2.136(3) .
Co1 O3 2.292(2) 1_656
C1 O2 1.232(4) .
C1 O1 1.273(4) .
C1 C2 1.512(4) .
C2 C4 1.389(4) .
C2 C3 1.400(4) .
C3 C5 1.379(4) .
C3 H3A 0.9300 .
C4 C6 1.390(4) .
C4 H4A 0.9300 .
C5 C7 1.397(4) .
C5 S1 1.766(3) .
C6 O8' 1.215(13) .
C6 C7 1.395(4) .
C7 C8 1.475(4) .
C8 C9 1.395(4) .
C8 C10 1.397(4) .
C9 O8 1.357(4) .
C9 C11 1.390(4) .
C10 C12 1.382(4) .
C10 S1 1.766(3) .
C11 C13 1.388(4) .
C11 H11A 0.9300 .
C12 C13 1.393(4) .
C12 H12A 0.9300 .
C13 C14 1.499(4) .
C14 O3 1.254(4) .
C14 O4 1.267(4) .
C15 N1 1.320(4) .
C15 C16 1.406(6) .
C15 H15A 0.9300 .
C16 C17 1.357(6) .
C16 H16A 0.9300 .
C17 C18 1.398(5) .
C17 H17A 0.9300 .
C18 C19 1.399(5) .
C18 C20 1.434(6) .
C19 N1 1.363(4) .
C19 C23 1.433(4) .
C20 C21 1.338(6) .
C20 H20A 0.9300 .
C21 C22 1.442(6) .
C21 H21A 0.9300 .
C22 C23 1.400(4) .
C22 C24 1.415(6) .
C23 N2 1.356(4) .
C24 C25 1.355(6) .
C24 H24A 0.9300 .
C25 C26 1.391(5) .
C25 H25A 0.9300 .
C26 N2 1.327(4) .
C26 H26A 0.9300 .
O3 Co1 2.292(2) 1_454
O4 Co1 2.113(2) 1_454
O5 H5A 0.8200 .
O6 S1 1.435(2) .
O7 S1 1.432(2) .
O8 C27 1.431(4) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
O8' C27' 1.44(2) .
C27' H27D 0.9600 .
C27' H27E 0.9600 .
C27' H27F 0.9600 .
