Oxidation and Oxygenation of Carbonyl Ruthenium(II) Azuliporphyrin.
Białek, Michał J; Białońska, Agata; Latos-Grażyński, Lechosław; Inorganic chemistry 54 (2015) 6184–6194; doi:10.1021/acs.inorgchem.5b00324

data_4343001
_publ_section_title
;
 Oxidation and Oxygenation of Carbonyl Ruthenium(II) Azuliporphyrin.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6184
_journal_page_last               6194
_journal_paper_doi               10.1021/acs.inorgchem.5b00324
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C55 H41 N3 O3 Ru, 1.5(C4 H10 O)'
_chemical_formula_sum            'C61 H56 N3 O4.5 Ru'
_chemical_formula_weight         1004.15
_chemical_name_systematic
;
Carbonyl ruthenium(II) 5,10,15,20-tetraphenyl-21-hydroxyazuliporphyrin
;
_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
_cell_angle_alpha                73.20(2)
_cell_angle_beta                 67.95(3)
_cell_angle_gamma                83.27(3)
_cell_formula_units_Z            2
_cell_length_a                   13.666(3)
_cell_length_b                   13.913(3)
_cell_length_c                   14.580(4)
_cell_measurement_reflns_used    647
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.8630
_cell_measurement_theta_min      3.3880
_cell_volume                     2459.6(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.803
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54175
_diffrn_reflns_av_R_equivalents  0.2092
_diffrn_reflns_av_unetI/netI     0.3023
_diffrn_reflns_Laue_measured_fraction_full 0.803
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14194
_diffrn_reflns_point_group_measured_fraction_full 0.803
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.676
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_min         3.318
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       plate
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.907
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.1888
_refine_ls_R_factor_gt           0.1108
_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^)+(0.0625P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2447
_refine_ls_wR_factor_ref         0.2935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2548
_reflns_number_total             7148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00324_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4343001--4343002.cif.'
_cod_original_formula_sum        'C61 H56 N3 O4.50 Ru'
_cod_database_code               4343001
_shelxl_version_number           2014-3
_shelx_res_checksum              41718
_shelx_hkl_checksum              97361
_shelx_fab_checksum              27388