The central role of the metal ion for photoactivity: Zn- <i>vs.</i> Ni-Mabiq.
Lauenstein, Raphael; Mader, Sophie L.; Derondeau, Henrieta; Esezobor, Oaikhena Z.; Block, Matthias; Römer, Armin J; Jandl, Christian; Riedle, Eberhard; Kaila, Ville R. I.; Hauer, Jürgen; Thyrhaug, Erling; Hess, Corinna R.; Chemical science 12 (2021) 7521–7532; doi:10.1039/d0sc06096h

data_1562231
_publ_section_title
;
 The central role of the metal ion for photoactivity: Zn- <i>vs.</i>
 Ni-Mabiq.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7521
_journal_page_last               7532
_journal_paper_doi               10.1039/d0sc06096h
_journal_volume                  12
_journal_year                    2021
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C34 H33 F3 N8 O3 S Zn, C H2 Cl2'
_chemical_formula_sum            'C35 H35 Cl2 F3 N8 O3 S Zn'
_chemical_formula_weight         841.06
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-04-30 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.635(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2525(9)
_cell_length_b                   18.3533(12)
_cell_length_c                   15.0527(9)
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.4004
_cell_measurement_theta_min      2.2346
_cell_volume                     3636.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_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    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            104552
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.269
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7163
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0294P)^2^+4.3229P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                6196
_reflns_number_total             7163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0sc06096h2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments          'Adding full bibliography for 1562231.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1562231
_shelx_res_checksum              1838
_shelx_hkl_checksum              12716