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_7049560
_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         'C25 H16 Cu N4 O2, 2(F6 P)'
_chemical_formula_sum            'C25 H16 Cu F12 N4 O2 P2'
_chemical_formula_weight         757.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 109.2530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.62700(10)
_cell_length_b                   14.47800(10)
_cell_length_c                   16.6429(2)
_cell_measurement_reflns_used    18129
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.6130
_cell_measurement_theta_min      5.0330
_cell_volume                     2644.91(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_min         4.082
_exptl_absorpt_coefficient_mu    3.443
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.22a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0630P)^2^+2.5963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4926
_reflns_number_total             5393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00828d2.cif
_cod_data_source_block           compound15
_cod_depositor_comments
'Adding full bibliography for 7049557--7049569.cif.'
_cod_database_code               7049560
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.805
_shelx_res_checksum              56580