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_7711820
_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         'C19 H28 N6 Ni, 2(Cl O4)'
_chemical_formula_sum            'C19 H28 Cl2 N6 Ni O8'
_chemical_formula_weight         598.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                86.743(9)
_cell_angle_beta                 73.749(10)
_cell_angle_gamma                66.423(9)
_cell_formula_units_Z            2
_cell_length_a                   9.414(3)
_cell_length_b                   11.334(3)
_cell_length_c                   13.582(3)
_cell_measurement_reflns_used    5536
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.609
_cell_measurement_theta_min      2.457
_cell_volume                     1272.6(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0889
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37608
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.077
_diffrn_reflns_theta_max         25.077
_diffrn_reflns_theta_min         1.964
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0602
_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^)+(0.1006P)^2^+1.4360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3453
_reflns_number_total             4505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03381j2.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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1272.7(6)
_cod_database_code               7711820
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.735
_shelx_estimated_absorpt_t_max   0.861
_shelx_res_checksum              64164
_shelx_hkl_checksum              45090