Modulating the electrocatalytic activity of mononuclear nickel complexes toward water oxidation by tertiary amine group
Chen, Xiaoli; Liao, Xuehong; Dai, Chang; Zhu, Lihong; Li, Hong; Yang, Xueli; Ruan, Zhijun; Liang, Xiangming; Lin, Junqi; Dalton Transactions  (2022) –; doi:10.1039/D2DT03381J

data_7711821
_publ_section_title
;
 Modulating the electrocatalytic activity of mononuclear nickel complexes
 toward water oxidation by tertiary amine group
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03381J
_journal_year                    2022
_chemical_formula_moiety         'C17 H27 N5 O Zn, 2(Cl O4)'
_chemical_formula_sum            'C17 H27 Cl2 N5 O9 Zn'
_chemical_formula_weight         581.70
_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-2018/3
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.78(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.739(7)
_cell_length_b                   17.836(14)
_cell_length_c                   15.852(14)
_cell_measurement_reflns_used    5394
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.284
_cell_measurement_theta_min      2.37
_cell_volume                     2427(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0648
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            96721
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.151
_diffrn_reflns_theta_max         25.151
_diffrn_reflns_theta_min         2.284
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0480P)^2^+2.0024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3701
_reflns_number_total             4280
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03381j2.cif
_cod_data_source_block           T_CCDC1
_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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711821
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.739
_shelx_res_checksum              54450
_shelx_hkl_checksum              15457