Iron Complexes of a Macrocyclic N-Heterocyclic Carbene/Pyridine Hybrid Ligand
Klawitter, Iris; Anneser, Markus R.; Dechert, Sebastian; Meyer, Steffen; Demeshko, Serhiy; Haslinger, Stefan; Pöthig, Alexander; Kühn, Fritz E.; Meyer, Franc; Organometallics 34 (2015) 2819–; doi:10.1021/acs.organomet.5b00103

data_4085872
_publ_section_title
;
 Iron Complexes of a Macrocyclic N-Heterocyclic Carbene/Pyridine Hybrid
 Ligand
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2819
_journal_paper_doi               10.1021/acs.organomet.5b00103
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C24 H24 Fe N8 2+, 2(F6 P -), C2 H3 N'
_chemical_formula_sum            'C26 H27 F12 Fe N9 P2'
_chemical_formula_weight         811.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.146(5)
_cell_angle_beta                 98.988(5)
_cell_angle_gamma                115.111(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6199(7)
_cell_length_b                   10.9083(7)
_cell_length_c                   15.8956(10)
_cell_measurement_reflns_used    20187
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.15
_cell_volume                     1576.0(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20187
_diffrn_reflns_theta_full        26.82
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.9573
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6671
_refine_ls_number_restraints     218
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+1.3974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                4901
_reflns_number_total             6671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00103_si_002.cif
_cod_data_source_block           1-ik267
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4085872.cif.
;
_cod_original_cell_volume        1576.01(18)
_cod_database_code               4085872