Photoreductive chlorine elimination from a Ni(iii)Cl<sub>2</sub> complex supported by a tetradentate pyridinophane ligand.
Na, Hanah; Watson, Michael B.; Tang, Fengzhi; Rath, Nigam P.; Mirica, Liviu M.; Chemical communications (Cambridge, England) 57 (2021) 7264–7267; doi:10.1039/d1cc02114a

data_7128549
_publ_section_title
;
 Photoreductive chlorine elimination from a Ni(iii)Cl<sub>2</sub> complex
 supported by a tetradentate pyridinophane ligand.
;
_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7264
_journal_page_last               7267
_journal_paper_doi               10.1039/d1cc02114a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C16 H20 Cl2 N4 Ni, F6 P'
_chemical_formula_sum            'C16 H20 Cl2 F6 N4 Ni P'
_chemical_formula_weight         542.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-04-08 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.5138(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9385(3)
_cell_length_b                   12.1873(3)
_cell_length_c                   12.9860(3)
_cell_measurement_reflns_used    5029
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.63
_cell_volume                     2006.50(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24160
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         2.314
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2012/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     590
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0511P)^2^+2.8824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3449
_reflns_number_total             4618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02114a2.cif
_cod_data_source_block           l12014
_cod_depositor_comments
'Adding full bibliography for 7128549--7128550.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128549
_shelx_estimated_absorpt_t_min   0.681
_shelx_estimated_absorpt_t_max   0.873
_shelxl_version_number           2014-3
_shelx_res_checksum              6336
_shelx_hkl_checksum              49014