Syntheses and characterizations of iron complexes of bulky <i>o</i>-phenylenediamide ligand.
Liang, Qiuming; Lin, Jack H.; DeMuth, Joshua C.; Neidig, Michael L.; Song, Datong; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12287–12297; doi:10.1039/d0dt02087g

data_7705186
_publ_section_title
;
 Syntheses and characterizations of iron complexes of bulky
 <i>o</i>-phenylenediamide ligand.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12287
_journal_page_last               12297
_journal_paper_doi               10.1039/d0dt02087g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C68 H94 Fe2 N4 O2 [+solvent]'
_chemical_formula_sum            'C68 H94 Fe2 N4 O2'
_chemical_formula_weight         1111.17
_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_method           SHELXL-2016/6
_audit_update_record
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.0630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0997(6)
_cell_length_b                   14.5476(4)
_cell_length_c                   18.3090(3)
_cell_measurement_reflns_used    80430
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.529
_cell_measurement_theta_min      1.820
_cell_volume                     6645.7(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            80430
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         1.820
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.076
_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     707
_refine_ls_number_reflns         15237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0720P)^2^+2.2746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10024
_reflns_number_total             15237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02087g2.cif
_cod_data_source_block           wl312_sq
_cod_depositor_comments
'Adding full bibliography for 7705182--7705191.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705186
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              28238
_shelx_fab_checksum              56563
_publcif_funding_html
;
;