Improvement of electrocatalytic water oxidation activity of novel copper complex by modulating the axial coordination of phosphate on metal center.
Wang, Jieying; Ping, Yezi; Chen, Yanmei; Liu, Shanshan; Dong, Jinfeng; Ruan, Zhijun; Liang, Xiangming; Lin, Junqi; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5222–5229; doi:10.1039/d3dt03409g

data_7715166
_publ_section_title
;
 Improvement of electrocatalytic water oxidation activity of novel copper
 complex by modulating the axial coordination of phosphate on metal
 center.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5222
_journal_page_last               5229
_journal_paper_doi               10.1039/d3dt03409g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C16 H26 Cu N4 O4 P, H2 O4 P'
_chemical_formula_sum            'C16 H28 Cu N4 O8 P2'
_chemical_formula_weight         529.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-12 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4467(8)
_cell_length_b                   12.0071(9)
_cell_length_c                   12.9894(10)
_cell_measurement_reflns_used    5133
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.246
_cell_measurement_theta_min      2.309
_cell_volume                     2097.2(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker apexIII CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.073
_diffrn_reflns_theta_max         25.073
_diffrn_reflns_theta_min         2.180
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1961
_refine_ls_number_restraints     335
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0540
_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/[\s^2^(Fo^2^)+(0.1043P)^2^+1.9797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1489
_reflns_number_total             1961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03409g2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715165--7715166.cif.
;
_cod_database_code               7715166
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.798
_shelx_res_checksum              64605