Nitric Oxide Reduction of Copper(II) Complexes: Spectroscopic Evidence of Copper(II)-Nitrosyl Intermediate
Moushumi Sarma; Biplab Mondal; Inorganic Chemistry 50 (2011) 3206–3212; doi:10.1021/ic1011988

data_4324825
_publ_section_title
;
 Nitric Oxide Reduction of Copper(II) Complexes: Spectroscopic Evidence of
 Copper(II)-Nitrosyl Intermediate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3206
_journal_page_last               3212
_journal_paper_doi               10.1021/ic1011988
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C12 H16 Cl2 Cu N4 O8'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.742(4)
_cell_angle_beta                 95.757(4)
_cell_angle_gamma                108.833(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6342(6)
_cell_length_b                   7.9821(6)
_cell_length_c                   7.9904(7)
_cell_measurement_temperature    296(2)
_cell_volume                     431.16(6)
_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 0.828
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -6
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       block
_exptl_crystal_F_000             243
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1265
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+5.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                1155
_reflns_number_total             1265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011988_si_002.cif
_cod_data_source_block           cumepyen-a
_cod_original_cell_volume        431.15(6)
_cod_database_code               4324825