Comparative photo-release of nitric oxide from isomers of substituted terpyridinenitrosylruthenium(ii) complexes: experimental and computational investigations.
Akl, Joëlle; Sasaki, Isabelle; Lacroix, Pascal G.; Malfant, Isabelle; Mallet-Ladeira, Sonia; Vicendo, Patricia; Farfán, Norberto; Santillan, Rosa; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12721–12733; doi:10.1039/c4dt00974f

data_7031472
_publ_section_title
;
 Comparative photo-release of nitric oxide from isomers of substituted
 terpyridinenitrosylruthenium(ii) complexes: experimental and
 computational investigations.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12721
_journal_page_last               12733
_journal_paper_doi               10.1039/c4dt00974f
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H19 N3'
_chemical_formula_sum            'C28 H19 N3'
_chemical_formula_weight         397.46
_space_group_IT_number           33
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_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
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_cell_measurement_temperature    180(2)
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_cell_measurement_theta_min      2.42
_cell_measurement_wavelength     0.71073
_cell_volume                     1988.6(4)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
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_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       \w-\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -38
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_exptl_absorpt_correction_type   multi-scan
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;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       plate
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_refine_ls_number_reflns         2870
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_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     >2sigma(I)
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'Adding full bibliography for 7031472--7031473.cif.'
_cod_database_code               7031472