Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(II) complexes.
Dierks, Philipp; Kruse, Ayla; Bokareva, Olga S.; Al-Marri, Mohammed J; Kalmbach, Jens; Baltrun, Marc; Neuba, Adam; Schoch, Roland; Hohloch, Stephan; Heinze, Katja; Seitz, Michael; Kühn, Oliver; Lochbrunner, Stefan; Bauer, Matthias; Chemical communications (Cambridge, England) 57 (2021) 6640–6643; doi:10.1039/d1cc01716k

data_7128485
_publ_section_title
;
 Distinct photodynamics of \k-N and \k-C pseudoisomeric iron(II)
 complexes.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6640
_journal_page_last               6643
_journal_paper_doi               10.1039/d1cc01716k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C26 H30 Fe N14, 2(P F6), 1[C H2 Cl2]'
_chemical_formula_sum            'C27 H32 Cl2 F12 Fe N14 P2'
_chemical_formula_weight         969.35
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-30 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                92.055(2)
_cell_angle_beta                 103.119(2)
_cell_angle_gamma                111.670(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6525(6)
_cell_length_b                   13.4838(7)
_cell_length_c                   13.7533(7)
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.483
_cell_measurement_theta_min      2.773
_cell_volume                     1938.61(18)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    SHELX
_computing_publication_material  'SHELXTL, ShelXle, Olex2 and local programs'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '7.4 pixel/mm\^A^2^'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method
'\f and \w scans (data collection strategy APEX 3)'
_diffrn_radiation_monochromator  'Incoatec multilayer Montel optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            273411
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.575
_diffrn_reflns_theta_min         1.947
_diffrn_source                   \^A?-source
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 ' 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
 
 SHELX
 Sheldrick, G. M. Acta Cryst. (2015) C71, 3-8.'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       needle
_exptl_crystal_F_000             980
_exptl_crystal_recrystallization_method 'Gas-phase diffusion (DMSO/H2O)'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.7462
_exptl_transmission_factor_min   0.6844
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         12923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0373P)^2^+1.2107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11853
_reflns_number_total             12923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01716k2.cif
_cod_data_source_block           pd_0095n_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7128485--7128486.cif.'
_cod_database_code               7128485
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              55895
_shelx_fab_checksum              49890