Aerobic oxygenation catalyzed by first row transition metal complexes coordinated by tetradentate mono-carbon bridged bis-phenanthroline ligands: intra- versus intermolecular carbon-hydrogen bond activation.
Shen, Kaiji; Diskin-Posner, Yael; Shimon, Linda J. W.; Leitus, Gregory; Carmieli, Raanan; Neumann, Ronny; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6396–6407; doi:10.1039/c9dt00828d

data_7049566
_publ_section_title
;
 Aerobic oxygenation catalyzed by first row transition metal complexes
 coordinated by tetradentate mono-carbon bridged bis-phenanthroline
 ligands: intra- versus intermolecular carbon-hydrogen bond activation.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6396
_journal_page_last               6407
_journal_paper_doi               10.1039/c9dt00828d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C54 H40 Fe2 N8 O4 S, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C56 H43 F12 Fe2 N9 O4 P2 S'
_chemical_formula_weight         1339.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-02 deposited with the CCDC.    2019-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                83.8020(10)
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_cell_angle_gamma                82.5400(10)
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_cell_length_a                   13.56580(10)
_cell_length_b                   14.04830(10)
_cell_length_c                   14.14140(10)
_cell_measurement_reflns_used    41852
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      78.8980
_cell_measurement_theta_min      4.2640
_cell_volume                     2649.14(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66595
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.130
_diffrn_reflns_theta_min         4.260
_exptl_absorpt_coefficient_mu    6.232
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         10401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+1.4624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10099
_reflns_number_total             10401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00828d2.cif
_cod_data_source_block           complex9
_cod_depositor_comments
'Adding full bibliography for 7049557--7049569.cif.'
_cod_database_code               7049566
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.434
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              43163