Structural diversity and photocatalytic activity of six Co(ii)/Ni(ii) complexes with three flexible phenylenediacetate isomers
Zhang, Mei-Li; Bai, Ye; Ren, Yi-Xia; Wang, Ji-Jiang; Yang, Xiao-Gang; Ma, Lu-Fang; CrystEngComm 23 (2021) 1616–1627; doi:10.1039/D0CE01702G

data_7242113
_publ_section_title
;
 Structural diversity and photocatalytic activity of six Co(ii)/Ni(ii)
 complexes with three flexible phenylenediacetate isomers
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1616
_journal_page_last               1627
_journal_paper_doi               10.1039/D0CE01702G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C22 H26 Co N4 O8'
_chemical_formula_weight         533.40
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-16 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                66.111(4)
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_cell_angle_gamma                80.289(5)
_cell_formula_units_Z            1
_cell_length_a                   5.5521(17)
_cell_length_b                   10.630(3)
_cell_length_c                   10.978(3)
_cell_measurement_temperature    296(2)
_cell_volume                     583.6(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0104
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3189
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.030
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             277
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.7011
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2271
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0381
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2104
_reflns_number_total             2271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01702g2.cif
_cod_data_source_block           yd0933_0m_a
_cod_depositor_comments
'Adding full bibliography for 7242112--7242117.cif.'
_cod_database_code               7242113
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.911
_shelx_res_checksum              71733
_shelx_hkl_checksum              13599