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_7242116
_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_moiety         'C28 H23 Co N6 O4'
_chemical_formula_sum            'C28 H23 Co N6 O4'
_chemical_formula_weight         566.45
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-12-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-16 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                96.661(9)
_cell_angle_beta                 92.025(9)
_cell_angle_gamma                111.918(8)
_cell_formula_units_Z            2
_cell_length_a                   9.031(5)
_cell_length_b                   9.063(6)
_cell_length_c                   16.232(10)
_cell_measurement_reflns_used    4625
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.330
_cell_measurement_theta_min      2.446
_cell_volume                     1219.7(13)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.915
_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  0.0088
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7553
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         1.268
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0339 before and 0.0189 after correction.
The Ratio of minimum to maximum transmission is 0.8923.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0635P)^2^+0.7717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4889
_reflns_number_total             5585
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01702g2.cif
_cod_data_source_block           111_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242112--7242117.cif.'
_cod_original_cell_volume        1219.8(13)
_cod_database_code               7242116
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.908
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C25(H25), C28(H28), C23(H23), C27(H27), C12(H12), C8(H8), C24(H24),
 C15(H15), C22(H22), C16(H16), C18(H18), C6(H6), C13(H13), C21(H21), C19(H19),
 C4(H4), C20(H20), C5(H5)
;
_shelx_res_checksum              52853
_shelx_hkl_checksum              11720
_olex2_submission_special_instructions 'No special instructions were received'