Three novel coordination polymers as bifunctional materials for the photocatalytic degradation of dyes and the oxygen evolution reaction in alkaline solutions
Dai, Siyu; Liu, Yuqi; Li, Yanghua; Jin, Nanhao; Wang, Xinying; Liu, Xiaoming; Chen, Han; Zhao, Yue; Luo, Huilong; Li, Wei; CrystEngComm 25 (2023) 785–797; doi:10.1039/D2CE01306A

data_7246082
_publ_section_title
;
 Three novel coordination polymers as bifunctional materials for the
 photocatalytic degradation of dyes and the oxygen evolution reaction in
 alkaline solutions
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              785
_journal_page_last               797
_journal_paper_doi               10.1039/D2CE01306A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C66 H76 F8 N4, 2(F)'
_chemical_formula_sum            'C66 H76 F10 N4'
_chemical_formula_weight         1115.31
_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'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2cycmb
_audit_creation_date             2022-07-03
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-23 deposited with the CCDC.	2023-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.924(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.123(5)
_cell_length_b                   21.977(6)
_cell_length_c                   20.646(6)
_cell_measurement_reflns_used    9400
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.50
_cell_volume                     9082(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.9903
_diffrn_measured_fraction_theta_max 0.9870
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1458
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.9903
_diffrn_reflns_Laue_measured_fraction_max 0.9870
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            140412
_diffrn_reflns_point_group_measured_fraction_full 0.9903
_diffrn_reflns_point_group_measured_fraction_max 0.9870
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1392 before and 0.0837 after correction.
The Ratio of minimum to maximum transmission is 0.7298.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.816
_exptl_crystal_description       block
_exptl_crystal_F_000             2361.730
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.0310
_refine_diff_density_min         -0.6128
_refine_diff_density_rms         0.1226
_refine_ls_d_res_high            0.7965
_refine_ls_d_res_low             8.1498
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.6081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     370
_refine_ls_number_reflns         9286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.6081
_refine_ls_R_factor_all          0.1966
_refine_ls_R_factor_gt           0.1377
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3982
_refine_ls_wR_factor_ref         0.4714
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4529
_reflns_number_total             9286
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ce01306a2.cif
_cod_data_source_block           gar_51_0ma
_cod_depositor_comments
'Adding full bibliography for 7246082--7246083.cif.'
_cod_database_code               7246082
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31), C16(H16), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C14(H14), C25(H25), C13(H13), C12(H12)
2.d Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C29(H29a,H29b,H29c), C32(H32a,H32b,H32c), C30(H30a,H30b,
 H30c), C17(H17a,H17b,H17c), C21(H21a,H21b,H21c), C18(H18a,H18b,H18c), C20(H20a,
 H20b,H20c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 888 electrons were 
found in a volume of 4014\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
5[CH2Cl2] per Asymmetric Unit 
which account for 840 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'