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_7049568
_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         'C58 H49 N8 O Zn2, 3(C2 H3 N), 3(F6 P)'
_chemical_formula_sum            'C64 H58 F18 N11 O P3 Zn2'
_chemical_formula_weight         1562.86
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-10 deposited with the CCDC.    2019-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.441(14)
_cell_angle_beta                 103.769(13)
_cell_angle_gamma                109.242(13)
_cell_formula_units_Z            2
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_cell_length_b                   16.158(6)
_cell_length_c                   16.489(6)
_cell_measurement_reflns_used    131661
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      3.19
_cell_volume                     3204(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Collect package Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            131139
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.641
_diffrn_reflns_theta_min         2.701
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.276
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_refine_diff_density_max         1.846
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         19636
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+4.8390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15271
_reflns_number_total             19636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00828d2.cif
_cod_data_source_block           L3ZnOH
_cod_depositor_comments
'Adding full bibliography for 7049557--7049569.cif.'
_cod_database_code               7049568
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.596
_shelx_estimated_absorpt_t_max   0.830
_shelx_res_checksum              23515