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_7705187
_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         'C30 H38 Cl2 Fe N2, C4 H10 O'
_chemical_formula_sum            'C34 H48 Cl2 Fe N2 O'
_chemical_formula_weight         627.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_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                 110.721(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2114(4)
_cell_length_b                   17.4996(9)
_cell_length_c                   10.2150(6)
_cell_measurement_reflns_used    12454
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.489
_cell_measurement_theta_min      2.429
_cell_volume                     1707.30(15)
_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 0.998
_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  0.0497
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12468
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.429
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0348P)^2^+0.9936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2945
_reflns_number_total             4044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02087g2.cif
_cod_data_source_block           wl311
_cod_depositor_comments
'Adding full bibliography for 7705182--7705191.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7705187
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              81767