Six CoII coordination polymers exhibiting UV-light-driven photocatalysis for the degradation of organic dyes
Lu, Xue; Zhao, Ying; Wang, Xiu-Li; Liu, Guo-Cheng; Xu, Na; Lin, Hong-Yan; Wang, Xiang; CrystEngComm 23 (2021) 3828–3837; doi:10.1039/D1CE00345C

data_7242813
_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            'C40 H34 Co2 N6 O13'
_chemical_formula_weight         924.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-20 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.6030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6969(8)
_cell_length_b                   7.7903(4)
_cell_length_c                   31.0089(17)
_cell_measurement_reflns_used    3239
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.765
_cell_measurement_theta_min      1.301
_cell_volume                     3779.6(3)
_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 0.993
_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  0.0542
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            27693
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.765
_diffrn_reflns_theta_min         1.301
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.904
_exptl_transmission_factor_min   0.873
_refine_diff_density_max         2.101
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0545
_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/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5741
_reflns_number_total             9771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00345c2.cif
_cod_data_source_block           3
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242813
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              71298