Incorporation of a designed ruthenium nitrosyl in PolyHEMA hydrogel and light-activated delivery of NO to myoglobin.
Halpenny, Genevieve M.; Olmstead, Marilyn M.; Mascharak, Pradip K.; Inorganic chemistry 46 (2007) 6601–6606; doi:10.1021/ic700694b

data_4339290
_publ_section_title
;
 Incorporation of a designed ruthenium nitrosyl in PolyHEMA hydrogel and
 light-activated delivery of NO to myoglobin.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6601
_journal_page_last               6606
_journal_paper_doi               10.1021/ic700694b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C27 H23 N6 O3 Ru, C7 H8, B F4'
_chemical_formula_sum            'C34 H31 B F4 N6 O3 Ru'
_chemical_formula_weight         759.53
_chemical_name_common            '[Ru(Me2bpb)(NO)(vinyl-py)]BF4.toluene'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.833(2)
_cell_angle_beta                 100.060(2)
_cell_angle_gamma                90.316(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9672(13)
_cell_length_b                   14.871(2)
_cell_length_c                   15.172(3)
_cell_measurement_reflns_used    6262
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      3.1
_cell_volume                     1625.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'Apex2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17220
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.289
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0891P)^2^+0.1389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                4925
_reflns_number_total             5869
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic700694b-file003.cif
_cod_data_source_block           mn1811
_cod_database_code               4339290