Oxoiron(IV) Tetramethylcyclam Complexes with Axial Carboxylate Ligands: Effect of Tethering the Carboxylate on Reactivity.
Bigelow, Jennifer O.; England, Jason; Klein, Johannes E. M. N.; Farquhar, Erik R.; Frisch, Jonathan R.; Martinho, Marlène; Mandal, Debasish; Münck, Eckard; Shaik, Sason; Que, Jr, Lawrence; Inorganic chemistry 56 (2017) 3287–3301; doi:10.1021/acs.inorgchem.6b02659

data_4345328
_publ_section_title
;
 Oxoiron(IV) Tetramethylcyclam Complexes with Axial Carboxylate Ligands:
 Effect of Tethering the Carboxylate on Reactivity.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3287
_journal_page_last               3301
_journal_paper_doi               10.1021/acs.inorgchem.6b02659
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C24 B F20, C16 H33 Fe N4 O2'
_chemical_formula_sum            'C40 H33 B F20 Fe N4 O2'
_chemical_formula_weight         1048.36
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.4698(3)
_cell_length_b                   23.7635(5)
_cell_length_c                   25.6963(5)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.35
_cell_measurement_theta_min      4.10
_cell_volume                     8225.1(3)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            87058
_diffrn_reflns_theta_full        74.54
_diffrn_reflns_theta_max         74.54
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    4.174
_exptl_absorpt_correction_T_max  0.6129
_exptl_absorpt_correction_T_min  0.4181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0428P)^2^+1.8118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                7149
_reflns_number_total             8346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02659_si_003.cif
_cod_data_source_block           14116_0m
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4345328--4345329.cif.
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4345328