Osmium(II) Complexes Bearing Chelating N-Heterocyclic Carbene and Pyrene-Modified Ligands: Surface Electrochemistry and Electron Transfer Mediation of Oxygen Reduction by Multicopper Enzymes
Lalaoui, Noémie; Reuillard, Bertrand; Philouze, Christian; Holzinger, Michael; Cosnier, Serge; Le Goff, Alan; Organometallics  (2016) –; doi:10.1021/acs.organomet.6b00508

data_4086652
_publ_section_title
;
 Osmium(II) Complexes Bearing Chelating N-Heterocyclic Carbene and
 Pyrene-Modified Ligands: Surface Electrochemistry and Electron Transfer
 Mediation of Oxygen Reduction by Multicopper Enzymes
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/acs.organomet.6b00508
_journal_year                    2016
_chemical_formula_moiety
;
        C29 H28 N8 Os 2+, (P F6 1-)2
;
_chemical_formula_sum            'C29 H28 F12 N8 Os P2'
_chemical_formula_weight         968.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-07-27T16:32:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.761(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9937(9)
_cell_length_b                   9.9566(6)
_cell_length_c                   18.6293(9)
_cell_measurement_reflns_used    2828
_cell_measurement_temperature    170(2)
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_cell_volume                     3337.3(3)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
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_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
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_computing_molecular_graphics
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        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
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_computing_publication_material
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        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_orient_matrix_UB_11      -0.0210504
_diffrn_orient_matrix_UB_12      -0.028437
_diffrn_orient_matrix_UB_13      -0.0286358
_diffrn_orient_matrix_UB_21      -0.0324673
_diffrn_orient_matrix_UB_22      0.0034197
_diffrn_orient_matrix_UB_23      0.0210869
_diffrn_orient_matrix_UB_31      -0.0075067
_diffrn_orient_matrix_UB_32      0.0652538
_diffrn_orient_matrix_UB_33      -0.0135944
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1373
_diffrn_reflns_av_unetI/netI     0.1678
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21013
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.021
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
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            brown
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate // (001), [010]'
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.97
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.108
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                3687
_reflns_number_total             6826
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om6b00508_si_002.cif
_cod_data_source_block           alg1-c_170k
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4086652