Low-Potential Cyclometalated Osmium(II) Mediators of Glucose Oxidase
Alexander D. Ryabov; Valentin S. Soukharev; Larissa Alexandrova; Ronan Le Lagadec; Michel Pfeffer; Inorganic Chemistry 42 (2003) 6598–6600; doi:10.1021/ic0346578

data_4312340
_publ_contact_author_address
;
Chemistry CMU Pittsburgh PA 15213
;
_publ_contact_author_email       ryabov@anrew.cmu.edu
_publ_contact_author_fax         '412 268-1061'
_publ_contact_author_name
;
Ryabov A D
;
_publ_contact_author_phone       '412 268-6177'
_publ_section_title
;
 Low-Potential Cyclometalated Osmium(II) Mediators of Glucose Oxidase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6598
_journal_page_last               6600
_journal_paper_doi               10.1021/ic0346578
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C17 H14 Cl N Os'
_chemical_formula_sum            'C17 H14 Cl N Os'
_chemical_formula_weight         457.96
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             16-07-02
_cell_angle_alpha                70.647(5)
_cell_angle_beta                 77.229(5)
_cell_angle_gamma                74.994(5)
_cell_formula_units_Z            4
_cell_length_a                   10.2556(2)
_cell_length_b                   12.0349(2)
_cell_length_c                   12.5450(2)
_cell_measurement_reflns_used    17211
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     1395.43(7)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
  17211 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  36. mm.
 Scan angle =  1.6 deg 1 scans of   60 sec per frame.
 Data collection was divided into  2 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =    8.82 Omega =    0.00 Kappa =    0.00   49 frames
 Set 2 Theta =   -8.85 Kappa =  140.60 Phi   =    0.00   29 frames
 Friedel pairs were averaged. Internal R = 0.03
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17211
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.317
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.18
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.060
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/esd_mean        0.005
_refine_ls_shift/su_max          0.021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.103
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                6899
_reflns_number_total             8118
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic0346578rom20030912_010352.cif
_cod_data_source_block           st1237
_cod_original_cell_volume        1395.44(6)
_cod_database_code               4312340