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_7242812
_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_moiety         'C29 H23 Co N4 O7'
_chemical_formula_sum            'C29 H23 Co N4 O7'
_chemical_formula_weight         598.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-20 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.201(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.979(13)
_cell_length_b                   10.115(5)
_cell_length_c                   17.028(8)
_cell_measurement_reflns_used    1014
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.248
_cell_measurement_theta_min      2.401
_cell_volume                     4971(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_av_unetI/netI     0.1381
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13850
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.543
_diffrn_reflns_theta_min         1.411
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0925
_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^)+(0.1063P)^2^+27.8117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2535
_reflns_number_total             4519
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00345c2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7242810--7242815.cif.'
_cod_database_code               7242812
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H2-H9A
 2.1 with sigma of 0.001
 C8-C7 \\sim C8A-C7
 with sigma of 0.02
 C18-C13A \\sim C18-C13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16A) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C9A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=
 Sof(C16A)=Sof(C11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(C17A)=
 Sof(H17A)=1-FVAR(1)
 Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(C17)=Sof(H17)=FVAR(1)
6.a Riding coordinates:
 O1W(H1WA,H1WB), N2(H2), N3(H3), C1(H1), C5(H5), C6(H6A,H6B), C19(H19A,H19B),
 C22(H22), C23(H23), C27(H27), C32(H32)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C9(H9), C10(H10), C12(H12), C14(H14), C15(H15), C17(H17),
 C21(H21), C24(H24), C12A(H12A), C14A(H14A), C15A(H15A), C10A(H10A), C9A(H9A),
 C17A(H17A)
6.c Naphthalene refined as free rotating group:
 C12A(C13A,C14A,C15A,C16A,C11A,C10A,C9A,C8A,C17A)
;
_shelx_res_checksum              73764
_olex2_submission_special_instructions 'No special instructions were received'