#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:35:44 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240042.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_7240042
loop_
_publ_author_name
'Zhang, Li-Qing'
'Wang, Xiu-Wen'
'Gu, Lei'
'Yu, Ying-Hui'
'Gao, Jin-Sheng'
_publ_section_title
;
 Three pairs of luminescent coordination polymers based on CoII and CdII
 clusters for the detection of antibiotics, pesticides and chiral nitro
 aromatic compounds
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              9476
_journal_page_last               9485
_journal_paper_doi               10.1039/D0RA00329H
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C28 H20 Co O10'
_chemical_formula_sum            'C28 H20 Co O10'
_chemical_formula_weight         575.37
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-09-14 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.5410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.51500(10)
_cell_length_b                   20.3360(5)
_cell_length_c                   13.1788(4)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      56.540
_cell_measurement_theta_min      6.528
_cell_volume                     1204.38(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15713
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.8730
_exptl_absorpt_correction_T_min  0.8603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0246P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                5506
_reflns_number_total             5871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra00329h2.cif
_cod_data_source_block           mo_wxw4_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240042--7240047.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)   '
_cod_database_code               7240042
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3670(4) 0.82215(8) 0.28905(14) 0.0258(4) Uani 1 1 d . . .
C2 C 0.5588(4) 0.76381(8) 0.30855(14) 0.0270(4) Uani 1 1 d . . .
C3 C 0.5258(4) 0.71024(8) 0.24540(14) 0.0290(4) Uani 1 1 d . . .
H3 H 0.3914 0.7121 0.1874 0.035 Uiso 1 1 calc R . .
C4 C 0.6921(4) 0.65241(8) 0.26697(14) 0.0269(4) Uani 1 1 d . . .
C5 C 0.8994(4) 0.64980(8) 0.35425(13) 0.0254(3) Uani 1 1 d . . .
C6 C 0.9366(4) 0.70670(9) 0.41651(14) 0.0306(4) Uani 1 1 d . . .
H6 H 1.0768 0.7063 0.4731 0.037 Uiso 1 1 calc R . .
C7 C 0.7710(4) 0.76180(9) 0.39505(15) 0.0314(4) Uani 1 1 d . . .
H7 H 0.7973 0.7983 0.4374 0.038 Uiso 1 1 calc R . .
C8 C 0.6486(5) 0.59558(9) 0.20472(15) 0.0346(4) Uani 1 1 d . . .
H8 H 0.5159 0.5971 0.1462 0.042 Uiso 1 1 calc R . .
C9 C 1.0012(4) 0.53601(8) 0.31824(13) 0.0262(4) Uani 1 1 d . . .
C10 C 1.0554(4) 0.59040(8) 0.37830(14) 0.0274(4) Uani 1 1 d . . .
H10 H 1.1948 0.5884 0.4350 0.033 Uiso 1 1 calc R . .
C11 C 1.3667(3) 0.46714(10) 0.41234(11) 0.0241(3) Uani 1 1 d . . .
H11 H 1.5236 0.4986 0.3999 0.029 Uiso 1 1 calc R . .
C12 C 1.2814(3) 0.47552(7) 0.52108(12) 0.0203(3) Uani 1 1 d . . .
C13 C 1.4771(5) 0.39769(9) 0.39762(15) 0.0333(4) Uani 1 1 d . . .
H13A H 1.5325 0.3929 0.3295 0.050 Uiso 1 1 calc R . .
H13B H 1.3219 0.3670 0.4085 0.050 Uiso 1 1 calc R . .
H13C H 1.6468 0.3893 0.4455 0.050 Uiso 1 1 calc R . .
C14 C 0.0813(4) 1.11071(8) 0.31267(14) 0.0280(4) Uani 1 1 d . . .
C15 C -0.0577(4) 1.17013(8) 0.26347(15) 0.0286(4) Uani 1 1 d . . .
C16 C -0.2832(4) 1.16078(9) 0.18749(15) 0.0294(4) Uani 1 1 d . . .
H16 H -0.3501 1.1184 0.1716 0.035 Uiso 1 1 calc R . .
C17 C -0.4154(4) 1.21513(9) 0.13283(14) 0.0288(4) Uani 1 1 d . . .
C18 C -0.3114(4) 1.27907(9) 0.15768(14) 0.0281(4) Uani 1 1 d . . .
C19 C -0.0806(4) 1.28735(9) 0.23829(15) 0.0322(4) Uani 1 1 d . . .
H19 H -0.0134 1.3294 0.2560 0.039 Uiso 1 1 calc R . .
C20 C 0.0435(4) 1.23415(9) 0.28998(15) 0.0332(4) Uani 1 1 d . . .
H20 H 0.1942 1.2402 0.3424 0.040 Uiso 1 1 calc R . .
C21 C -0.6466(5) 1.20702(9) 0.05259(15) 0.0346(4) Uani 1 1 d . . .
H21 H -0.7191 1.1651 0.0364 0.041 Uiso 1 1 calc R . .
C22 C -0.7628(4) 1.25959(9) -0.00062(15) 0.0355(4) Uani 1 1 d . . .
H22 H -0.9152 1.2536 -0.0525 0.043 Uiso 1 1 calc R . .
C23 C -0.6526(4) 1.32332(9) 0.02268(14) 0.0298(4) Uani 1 1 d . . .
C24 C -0.4340(4) 1.33346(9) 0.10118(15) 0.0313(4) Uani 1 1 d . . .
H24 H -0.3671 1.3758 0.1171 0.038 Uiso 1 1 calc R . .
C25 C -0.6153(4) 1.43028(9) -0.05381(14) 0.0306(4) Uani 1 1 d . . .
H25 H -0.4091 1.4235 -0.0252 0.037 Uiso 1 1 calc R . .
C26 C -0.6223(4) 1.44154(8) -0.16845(13) 0.0224(3) Uani 1 1 d . . .
C27 C -0.7421(6) 1.48911(11) -0.00348(18) 0.0511(6) Uani 1 1 d . . .
H27A H -0.7523 1.4801 0.0676 0.077 Uiso 1 1 calc R . .
H27B H -0.9383 1.4981 -0.0352 0.077 Uiso 1 1 calc R . .
H27C H -0.6166 1.5266 -0.0107 0.077 Uiso 1 1 calc R . .
C39 C 0.7984(4) 0.53917(9) 0.22967(15) 0.0332(4) Uani 1 1 d . . .
H39 H 0.7675 0.5023 0.1882 0.040 Uiso 1 1 calc R . .
Co1 Co 0.17348(4) 0.962436(11) 0.324824(15) 0.02139(6) Uani 1 1 d . . .
O1 O 0.2102(3) 0.82213(6) 0.19952(10) 0.0363(3) Uani 1 1 d . . .
O2 O 0.3549(3) 0.86646(6) 0.35161(9) 0.0280(3) Uani 1 1 d . . .
O3 O 1.1206(3) 0.47479(5) 0.33581(9) 0.0281(3) Uani 1 1 d . . .
O4 O 1.4758(3) 0.50388(6) 0.58259(9) 0.0255(3) Uani 1 1 d . . .
O5 O 1.0404(2) 0.45374(7) 0.54369(8) 0.0283(3) Uani 1 1 d . . .
O6 O 0.0051(3) 1.05595(6) 0.28553(11) 0.0320(3) Uani 1 1 d . . .
O7 O 0.2971(4) 1.12188(7) 0.38570(13) 0.0522(5) Uani 1 1 d . . .
O8 O -0.7862(3) 1.37273(7) -0.03652(11) 0.0387(3) Uani 1 1 d . . .
O9 O -0.8422(3) 1.41918(6) -0.22512(9) 0.0269(3) Uani 1 1 d . . .
O10 O -0.4091(3) 1.47256(7) -0.19627(9) 0.0292(3) Uani 1 1 d . . .
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'
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
_geom_angle_publ_flag
O2 C1 O1 123.23(15) . . ?
O2 C1 C2 122.47(15) . . ?
O1 C1 C2 114.30(15) . . ?
C3 C2 C7 119.41(16) . . ?
C3 C2 C1 120.36(16) . . ?
C7 C2 C1 120.19(15) . . ?
C2 C3 C4 121.09(16) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.60(16) . . ?
C3 C4 C8 121.43(16) . . ?
C5 C4 C8 118.93(15) . . ?
C4 C5 C10 119.32(15) . . ?
C4 C5 C6 118.19(15) . . ?
C10 C5 C6 122.45(15) . . ?
C7 C6 C5 121.26(16) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.40(16) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C39 C8 C4 120.70(16) . . ?
C39 C8 H8 119.6 . . ?
C4 C8 H8 119.6 . . ?
O3 C9 C10 126.32(15) . . ?
O3 C9 C39 113.24(14) . . ?
C10 C9 C39 120.42(16) . . ?
C9 C10 C5 120.11(15) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
O3 C11 C13 104.64(14) . . ?
O3 C11 C12 113.50(12) . . ?
C13 C11 C12 109.84(15) . . ?
O3 C11 H11 109.6 . . ?
C13 C11 H11 109.6 . . ?
C12 C11 H11 109.6 . . ?
O5 C12 O4 125.21(15) . . ?
O5 C12 C11 119.51(13) . . ?
O4 C12 C11 115.25(14) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C14 O7 122.85(15) . . ?
O6 C14 C15 121.67(16) . . ?
O7 C14 C15 115.46(16) . . ?
C16 C15 C20 120.55(16) . . ?
C16 C15 C14 117.39(16) . . ?
C20 C15 C14 122.02(16) . . ?
C15 C16 C17 120.62(17) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.06(16) . . ?
C18 C17 C21 118.93(16) . . ?
C16 C17 C21 122.00(17) . . ?
C17 C18 C24 119.58(16) . . ?
C17 C18 C19 119.04(16) . . ?
C24 C18 C19 121.38(17) . . ?
C20 C19 C18 120.83(16) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 119.88(16) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C22 C21 C17 120.85(17) . . ?
C22 C21 H21 119.6 . . ?
C17 C21 H21 119.6 . . ?
C21 C22 C23 120.06(17) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 O8 124.13(17) . . ?
C24 C23 C22 120.92(16) . . ?
O8 C23 C22 114.93(15) . . ?
C23 C24 C18 119.63(17) . . ?
C23 C24 H24 120.2 . . ?
C18 C24 H24 120.2 . . ?
O8 C25 C27 110.20(17) . . ?
O8 C25 C26 108.68(14) . . ?
C27 C25 C26 110.14(16) . . ?
O8 C25 H25 109.3 . . ?
C27 C25 H25 109.3 . . ?
C26 C25 H25 109.3 . . ?
O10 C26 O9 126.62(16) . . ?
O10 C26 C25 115.35(14) . . ?
O9 C26 C25 118.03(15) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C8 C39 C9 120.45(16) . . ?
C8 C39 H39 119.8 . . ?
C9 C39 H39 119.8 . . ?
O5 Co1 O4 86.21(5) 2_656 2_756 ?
O5 Co1 O9 97.30(5) 2_656 2_445 ?
O4 Co1 O9 176.17(6) 2_756 2_445 ?
O5 Co1 O6 95.56(6) 2_656 . ?
O4 Co1 O6 90.85(5) 2_756 . ?
O9 Co1 O6 90.35(5) 2_445 . ?
O5 Co1 O10 177.17(5) 2_656 2_545 ?
O4 Co1 O10 91.00(5) 2_756 2_545 ?
O9 Co1 O10 85.48(5) 2_445 2_545 ?
O6 Co1 O10 84.92(5) . 2_545 ?
O5 Co1 O2 89.20(5) 2_656 . ?
O4 Co1 O2 90.87(5) 2_756 . ?
O9 Co1 O2 87.65(5) 2_445 . ?
O6 Co1 O2 175.04(6) . . ?
O10 Co1 O2 90.39(5) 2_545 . ?
C1 O2 Co1 127.05(11) . . ?
C9 O3 C11 118.91(13) . . ?
C12 O4 Co1 128.90(10) . 2_746 ?
C12 O5 Co1 131.51(11) . 2_646 ?
C14 O6 Co1 132.59(12) . . ?
C23 O8 C25 118.29(14) . . ?
C26 O9 Co1 133.83(10) . 2_455 ?
C26 O10 Co1 131.33(11) . 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.226(2) . ?
C1 O1 1.316(2) . ?
C1 C2 1.477(2) . ?
C2 C3 1.370(2) . ?
C2 C7 1.417(2) . ?
C3 C4 1.409(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.412(2) . ?
C4 C8 1.420(2) . ?
C5 C10 1.419(2) . ?
C5 C6 1.419(2) . ?
C6 C7 1.361(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C39 1.356(3) . ?
C8 H8 0.9300 . ?
C9 O3 1.3675(19) . ?
C9 C10 1.368(2) . ?
C9 C39 1.414(2) . ?
C10 H10 0.9300 . ?
C11 O3 1.4352(17) . ?
C11 C13 1.516(3) . ?
C11 C12 1.529(2) . ?
C11 H11 0.9800 . ?
C12 O5 1.238(2) . ?
C12 O4 1.2738(18) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O6 1.209(2) . ?
C14 O7 1.321(2) . ?
C14 C15 1.482(2) . ?
C15 C16 1.370(3) . ?
C15 C20 1.413(3) . ?
C16 C17 1.419(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.410(3) . ?
C17 C21 1.422(3) . ?
C18 C24 1.416(2) . ?
C18 C19 1.424(3) . ?
C19 C20 1.369(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.356(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.411(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(3) . ?
C23 O8 1.375(2) . ?
C24 H24 0.9300 . ?
C25 O8 1.432(2) . ?
C25 C27 1.507(3) . ?
C25 C26 1.525(3) . ?
C25 H25 0.9800 . ?
C26 O10 1.236(2) . ?
C26 O9 1.268(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C39 H39 0.9300 . ?
Co1 O5 2.0711(12) 2_656 ?
Co1 O4 2.0817(11) 2_756 ?
Co1 O9 2.0875(11) 2_445 ?
Co1 O6 2.0945(12) . ?
Co1 O10 2.0958(12) 2_545 ?
Co1 O2 2.1328(12) . ?
O4 Co1 2.0817(11) 2_746 ?
O5 Co1 2.0711(12) 2_646 ?
O9 Co1 2.0875(11) 2_455 ?
O10 Co1 2.0958(12) 2 ?
