#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:20:20 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242810.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_7242810
loop_
_publ_author_name
'Lu, Xue'
'Zhao, Ying'
'Wang, Xiu-Li'
'Liu, Guo-Cheng'
'Xu, Na'
'Lin, Hong-Yan'
'Wang, Xiang'
_publ_section_title
;
 Six CoII coordination polymers exhibiting UV-light-driven photocatalysis
 for the degradation of organic dyes
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3828
_journal_page_last               3837
_journal_paper_doi               10.1039/D1CE00345C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C42 H38 Co N4 O12'
_chemical_formula_weight         849.69
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-20 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                86.2250(10)
_cell_angle_beta                 76.0840(10)
_cell_angle_gamma                67.8410(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5008(6)
_cell_length_b                   10.3315(6)
_cell_length_c                   11.4636(7)
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.419
_cell_measurement_theta_min      1.831
_cell_volume                     1011.15(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7369
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.419
_diffrn_reflns_theta_min         1.831
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             441
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.948
_exptl_transmission_factor_min   0.930
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      10.821
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0740P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3845
_reflns_number_total             5026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00345c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 7242810--7242815.cif.
;
_cod_original_cell_volume        1011.16(11)
_cod_database_code               7242810
_shelx_shelxl_version_number     2018/3
_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   0.930
_shelx_estimated_absorpt_t_max   0.948
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 0.500000 0.500000 0.500000 0.02271(12) Uani 1 2 d S . P . .
O2 O 0.36646(18) -0.14051(16) 0.25802(13) 0.0368(4) Uani 1 1 d D . . . .
O1W O 0.32659(17) 0.63763(16) 0.41453(13) 0.0345(4) Uani 1 1 d . . . . .
H1WA H 0.286926 0.709282 0.375036 0.041 Uiso 1 1 d R U . . .
H1WB H 0.266706 0.591892 0.426607 0.041 Uiso 1 1 d R U . . .
O4 O 0.86681(19) 0.28251(18) 0.36931(14) 0.0451(4) Uani 1 1 d . . . . .
O5 O 1.3273(2) 0.2309(2) -0.14313(15) 0.0538(5) Uani 1 1 d D . . . .
O6 O 0.64824(17) 0.44417(16) 0.33314(13) 0.0320(3) Uani 1 1 d . . . . .
N1 N 0.4095(2) 0.33982(19) 0.48207(15) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.2822(3) 0.1861(3) 0.5729(2) 0.0406(6) Uani 1 1 d . . . . .
C13 C 0.7884(2) 0.3614(2) 0.30088(18) 0.0277(4) Uani 1 1 d . . . . .
C15 C 1.0265(2) 0.3110(2) 0.13137(18) 0.0279(4) Uani 1 1 d . . . . .
N2 N 0.1506(2) 0.03884(18) 0.34849(15) 0.0307(4) Uani 1 1 d . . . . .
H2B H 0.061131 0.099791 0.343039 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2356(2) -0.0510(2) 0.25623(18) 0.0271(4) Uani 1 1 d . . . . .
C8 C 0.1675(3) -0.0397(2) 0.14907(19) 0.0289(4) Uani 1 1 d . . . . .
C21 C 0.7747(3) 0.4000(2) 0.08392(19) 0.0317(5) Uani 1 1 d . . . . .
C9 C 0.0099(3) 0.0042(2) 0.16095(19) 0.0305(5) Uani 1 1 d . . . . .
H9A H -0.057157 0.025977 0.236882 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8648(2) 0.3588(2) 0.16912(18) 0.0271(4) Uani 1 1 d . . . . .
C10 C -0.0528(2) 0.0168(2) 0.05715(18) 0.0282(4) Uani 1 1 d . . . . .
C17 C 1.2705(3) 0.2481(2) -0.02490(19) 0.0349(5) Uani 1 1 d . . . . .
O1 O 1.3516(2) 0.2200(2) 0.04619(16) 0.0545(5) Uani 1 1 d . . . . .
C3 C 0.2766(2) 0.1432(2) 0.46271(18) 0.0292(4) Uani 1 1 d . . . . .
C11 C -0.2142(3) 0.0634(2) 0.0669(2) 0.0347(5) Uani 1 1 d . . . . .
H11A H -0.282788 0.085778 0.142169 0.042 Uiso 1 1 calc R U . . .
C18 C 1.0058(3) 0.3400(2) -0.07475(19) 0.0339(5) Uani 1 1 d . . . . .
C12 C -0.2718(3) 0.0764(2) -0.0344(2) 0.0336(5) Uani 1 1 d . . . . .
C4 C 0.3420(3) 0.2009(3) 0.3612(2) 0.0394(6) Uani 1 1 d . . . . .
C16 C 1.0970(2) 0.3020(2) 0.00947(18) 0.0291(4) Uani 1 1 d . . . . .
C19 C 0.8431(3) 0.3905(2) -0.03855(19) 0.0340(5) Uani 1 1 d . . . . .
C5 C 0.4060(3) 0.2976(3) 0.37499(19) 0.0386(5) Uani 1 1 d . . . . .
C6 C 0.2032(3) 0.0377(3) 0.4576(2) 0.0360(5) Uani 1 1 d . . . . .
C1 C 0.3481(3) 0.2824(3) 0.5791(2) 0.0412(6) Uani 1 1 d . . . . .
C20 C 0.7441(3) 0.4329(3) -0.1304(2) 0.0532(7) Uani 1 1 d . . . . .
H20A H 0.810780 0.419376 -0.209761 0.080 Uiso 1 1 calc R U . . .
H20B H 0.681985 0.376532 -0.122360 0.080 Uiso 1 1 calc R U . . .
H20C H 0.676763 0.529578 -0.117277 0.080 Uiso 1 1 calc R U . . .
H21A H 0.664(3) 0.426(2) 0.109(2) 0.039(7) Uiso 1 1 d . . . . .
H15A H 1.094(3) 0.282(2) 0.1865(19) 0.027(6) Uiso 1 1 d . . . . .
H18A H 1.054(3) 0.334(3) -0.163(2) 0.050(8) Uiso 1 1 d . . . . .
H6A H 0.281(3) -0.053(3) 0.463(2) 0.039(7) Uiso 1 1 d . . . . .
H6B H 0.116(3) 0.053(2) 0.523(2) 0.034(6) Uiso 1 1 d . . . . .
H2A H 0.239(3) 0.152(3) 0.650(2) 0.046(7) Uiso 1 1 d . . . . .
H4A H 0.342(3) 0.176(3) 0.278(2) 0.056(8) Uiso 1 1 d . . . . .
H5A H 0.445(3) 0.352(3) 0.304(3) 0.062(8) Uiso 1 1 d . . . . .
H1A H 0.351(3) 0.317(3) 0.648(2) 0.051(8) Uiso 1 1 d . . . . .
H12A H -0.390(3) 0.114(3) -0.030(2) 0.048(7) Uiso 1 1 d . . . . .
H5B H 1.425(4) 0.208(3) -0.156(3) 0.067(10) Uiso 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'
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'
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
O6 Co1 O6 180.00(9) 2_666 . ?
O6 Co1 O1W 91.73(6) 2_666 . ?
O6 Co1 O1W 88.27(6) . . ?
O6 Co1 O1W 88.27(6) 2_666 2_666 ?
O6 Co1 O1W 91.73(6) . 2_666 ?
O1W Co1 O1W 180.0 . 2_666 ?
O6 Co1 N1 89.83(6) 2_666 . ?
O6 Co1 N1 90.17(6) . . ?
O1W Co1 N1 87.47(6) . . ?
O1W Co1 N1 92.53(6) 2_666 . ?
O6 Co1 N1 90.17(6) 2_666 2_666 ?
O6 Co1 N1 89.83(6) . 2_666 ?
O1W Co1 N1 92.53(6) . 2_666 ?
O1W Co1 N1 87.47(6) 2_666 2_666 ?
N1 Co1 N1 180.00(8) . 2_666 ?
C13 O6 Co1 131.59(14) . . ?
C1 N1 C5 116.66(19) . . ?
C1 N1 Co1 120.95(15) . . ?
C5 N1 Co1 122.34(14) . . ?
C1 C2 C3 120.4(2) . . ?
O4 C13 O6 125.14(19) . . ?
O4 C13 C14 118.66(18) . . ?
O6 C13 C14 116.19(18) . . ?
C14 C15 C16 120.0(2) . . ?
C7 N2 C6 122.65(19) . . ?
O2 C7 N2 121.78(19) . . ?
O2 C7 C8 120.77(19) . . ?
N2 C7 C8 117.45(18) . . ?
C9 C8 C12 120.73(19) . 2 ?
C9 C8 C7 121.31(19) . . ?
C12 C8 C7 117.96(19) 2 . ?
C19 C21 C14 121.5(2) . . ?
C8 C9 C10 120.3(2) . . ?
C15 C14 C21 119.39(19) . . ?
C15 C14 C13 120.04(19) . . ?
C21 C14 C13 120.54(19) . . ?
C11 C10 C10 120.3(2) . 2 ?
C11 C10 C9 121.40(19) . . ?
C10 C10 C9 118.3(2) 2 . ?
O1 C17 O5 123.3(2) . . ?
O1 C17 C16 123.9(2) . . ?
O5 C17 C16 112.8(2) . . ?
C2 C3 C4 116.7(2) . . ?
C2 C3 C6 119.77(19) . . ?
C4 C3 C6 123.49(19) . . ?
C12 C11 C10 120.4(2) . . ?
C16 C18 C19 120.8(2) . . ?
C11 C12 C8 119.9(2) . 2 ?
C5 C4 C3 119.3(2) . . ?
C15 C16 C18 120.0(2) . . ?
C15 C16 C17 117.24(19) . . ?
C18 C16 C17 122.71(19) . . ?
C21 C19 C18 118.2(2) . . ?
C21 C19 C20 121.0(2) . . ?
C18 C19 C20 120.7(2) . . ?
N1 C5 C4 123.6(2) . . ?
N2 C6 C3 114.78(18) . . ?
N1 C1 C2 123.2(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
Co1 O6 2.0522(14) 2_666 ?
Co1 O6 2.0522(14) . ?
Co1 O1W 2.1266(14) . ?
Co1 O1W 2.1266(14) 2_666 ?
Co1 N1 2.1736(17) . ?
Co1 N1 2.1736(17) 2_666 ?
O2 C7 1.243(3) . ?
O4 C13 1.254(3) . ?
O5 C17 1.329(3) . ?
O6 C13 1.260(2) . ?
N1 C1 1.338(3) . ?
N1 C5 1.341(3) . ?
C2 C1 1.374(3) . ?
C2 C3 1.386(3) . ?
C13 C14 1.507(3) . ?
C15 C14 1.388(3) . ?
C15 C16 1.389(3) . ?
N2 C7 1.336(3) . ?
N2 C6 1.452(3) . ?
C7 C8 1.499(3) . ?
C8 C9 1.365(3) . ?
C8 C12 1.417(3) 2 ?
C21 C19 1.391(3) . ?
C21 C14 1.393(3) . ?
C9 C10 1.431(3) . ?
C10 C11 1.402(3) . ?
C10 C10 1.417(4) 2 ?
C17 O1 1.201(3) . ?
C17 C16 1.485(3) . ?
C3 C4 1.391(3) . ?
C3 C6 1.509(3) . ?
C11 C12 1.378(3) . ?
C18 C16 1.391(3) . ?
C18 C19 1.395(3) . ?
C4 C5 1.385(3) . ?
C19 C20 1.513(3) . ?
