Role of Ligand to Control the Mechanism of Nitric Oxide Reduction of Copper(II) Complexes and Ligand Nitrosation
Apurba Kalita; Pankaj Kumar; Ramesh C. Deka; Biplab Mondal; Inorganic Chemistry 50 (2011) 11868–11876; doi:10.1021/ic201582w

data_4327010
_publ_contact_author_address
;Indian Institute of Technology Guwahati, 
Assam , India, Ghy-781039
;
_publ_contact_author_email       biplab@iitg.ernet.in
_publ_contact_author_name        'Dr. Biplab Mondal'
_publ_section_title
;
 Role of Ligand to Control the Mechanism of Nitric Oxide Reduction of
 Copper(II) Complexes and Ligand Nitrosation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11868
_journal_page_last               11876
_journal_paper_doi               10.1021/ic201582w
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesised
_chemical_formula_sum            'C8 H16 N4 O2'
_chemical_formula_weight         200.25
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_angle_alpha                90.00
_cell_angle_beta                 114.452(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9207(7)
_cell_length_b                   15.3528(17)
_cell_length_c                   12.8203(15)
_cell_measurement_reflns_used    1784
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1060.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       rod
_exptl_crystal_F_000             432
_exptl_crystal_recrystallization_method Methanol
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.247
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.2077
_refine_ls_R_factor_gt           0.0969
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            ic201582w_si_002.cif
_cod_data_source_block           a1
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_cod_database_code               4327010