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_7128486
_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         'C30 H38 Fe N14, 2(F6 P), 1[CH2Cl2]'
_chemical_formula_sum            'C31 H40 Cl2 F12 Fe N14 P2'
_chemical_formula_weight         1025.44
_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
_audit_creation_date             2021-04-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-30 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.519(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5217(14)
_cell_length_b                   36.898(6)
_cell_length_c                   13.416(2)
_cell_measurement_reflns_used    4763
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      1.10
_cell_volume                     4205.3(12)
_computing_cell_refinement       'Bruker Apex3 suite, 2018'
_computing_data_collection       'Bruker Apex3 suite, 2018'
_computing_data_reduction        'Bruker Apex3 suite, 2018'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46215
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.528
_diffrn_reflns_theta_min         1.620
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.8513.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0659P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4774
_reflns_number_total             7782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01716k2.cif
_cod_data_source_block           platon_sq
_cod_depositor_comments
'Adding full bibliography for 7128485--7128486.cif.'
_cod_original_cell_volume        4205.4(12)
_cod_original_formula_sum        'C31 H40 F12 Fe N14 P2 Cl2'
_cod_database_code               7128486
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.7452
_shelx_estimated_absorpt_t_min   0.6344
_exptl_absorpt_special_details   'Blessing, 1995'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H13C)=Sof(H13D)=Sof(C13B)=Sof(H13E)=Sof(H13F)=Sof(H13G)=1-FVAR(1)
 Sof(H13A)=Sof(H13B)=Sof(C13A)=Sof(H13H)=Sof(H13I)=Sof(H13J)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C231(H23A,H23B), C251(H25A,H25B), C151(H15A,H15B), C131(H13C,H13D), C131(H13A,
 H13B)
3.b Me refined with riding coordinates:
 C232(H23C,H23D,H23E), C252(H25C,H25D,H25E), C152(H15C,H15D,H15E)
3.c Aromatic/amide H refined with riding coordinates:
 C104(H104), C105(H105), C106(H106), C204(H204), C205(H205), C206(H206)
3.d Idealised Me refined as rotating group:
 C111(H11A,H11B,H11C), C271(H27A,H27B,H27C), C171(H17A,H17B,H17C), C211(H21A,
 H21B,H21C), C13B(H13E,H13F,H13G), C13A(H13H,H13I,H13J)
;
_shelx_res_checksum              17273
_shelx_fab_checksum              891
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'