Two multifunctional Cu(II) coordination complexes with mixed ligands as efficient catalysts for oxygen evolution reaction and photocatalytic degradation of methyl orange azo dyes
Li, Yanghua; Liu, Yuqi; Dai, Siyu; Jin, Nanhao; Wang, Xinying; Chen, Han; Liu, Xiaoming; Zhao, Yue; Luo, Huilong; Li, Wei; CrystEngComm  (2022) –; doi:10.1039/D2CE00979J

data_7245655
_publ_section_title
;
 Two multifunctional Cu(II) coordination complexes with mixed ligands as
 efficient catalysts for oxygen evolution reaction and photocatalytic
 degradation of methyl orange azo dyes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00979J
_journal_year                    2022
_chemical_formula_moiety         'C44 H46 Cu2 N10 O12, 0.5(C6 H14 N2 O2)'
_chemical_formula_sum            'C47 H53 Cu2 N11 O13'
_chemical_formula_weight         1107.08
_chemical_name_common            {[Cu2(DAP)4(NIP)2]?DMF]}n
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-12 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.8090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8482(18)
_cell_length_b                   10.3399(7)
_cell_length_c                   22.165(2)
_cell_measurement_reflns_used    3140
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.27
_cell_volume                     4990.1(7)
_computing_cell_refinement       '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      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12419
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.871
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0707 before and 0.0390 after correction.
The Ratio of minimum to maximum transmission is 0.9140.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4395
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0801P)^2^+8.3277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3325
_reflns_number_total             4395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00979j2.cif
_cod_data_source_block           ww_CCDC1
_cod_original_cell_volume        4990.0(7)
_cod_database_code               7245655
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C23, N6, C24, C25, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C23 \\sim N6 \\sim C24 \\sim C25 \\sim O7: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(N6) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
4. Others
 Fixed Sof: C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C23(0.5) H23(0.5) C25(0.5)
 H25A(0.5) H25B(0.5) H25C(0.5) O7(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C17(H17), C9(H9), C8(H8), C19(H19), C1(H1), C4(H4), C5(H5),
 C12(H12), C2(H2), C11(H11), C23(H23)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              18877
_shelx_hkl_checksum              26748
_olex2_submission_special_instructions 'No special instructions were received'