Redox and photocatalytic properties of a Ni<sup>II</sup> complex with a macrocyclic biquinazoline (Mabiq) ligand.
Grübel, Michael; Bosque, Irene; Altmann, Philipp J.; Bach, Thorsten; Hess, Corinna R.; Chemical science 9 (2018) 3313–3317; doi:10.1039/c7sc05320g

data_1548993
_publ_section_title
;
 Redox and photocatalytic properties of a Ni<sup>II</sup> complex with a
 macrocyclic biquinazoline (Mabiq) ligand.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              3313
_journal_page_last               3317
_journal_paper_doi               10.1039/c7sc05320g
_journal_volume                  9
_journal_year                    2018
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C33 H33 N8 Ni, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C35 H35 Cl2 F3 N8 Ni O3 S'
_chemical_formula_weight         834.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-08-10 deposited with the CCDC.
2018-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                69.063(4)
_cell_angle_beta                 75.075(4)
_cell_angle_gamma                81.389(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0222(8)
_cell_length_b                   12.1506(11)
_cell_length_c                   16.0254(14)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.8517
_cell_measurement_theta_min      2.4827
_cell_volume                     1757.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39797
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     381
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0390P)^2^+0.9346P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                5772
_reflns_number_total             6667
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7sc05320g2.cif
_cod_data_source_block           mo_grumi1_0m-auto
_cod_depositor_comments
'Adding full bibliography for 1548993--1548995.cif.'
_cod_database_code               1548993
_shelx_res_checksum              30089