Oxo Transfer from Nitrogen Dioxide to Nitrito Group in a Copper(II) Complex.
Gogoi, Kuldeep; Deka, Hemanta; Kumar, Vikash; Mondal, Biplab; Inorganic chemistry 54 (2015) 4799–4805; doi:10.1021/acs.inorgchem.5b00242

data_4342963
_publ_section_title
;
 Oxo Transfer from Nitrogen Dioxide to Nitrito Group in a Copper(II)
 Complex.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4799
_journal_page_last               4805
_journal_paper_doi               10.1021/acs.inorgchem.5b00242
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C44 H58 Cu2 N10 O12'
_chemical_formula_weight         1046.08
_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                98.363(7)
_cell_angle_beta                 106.609(7)
_cell_angle_gamma                95.160(6)
_cell_formula_units_Z            1
_cell_length_a                   9.4692(7)
_cell_length_b                   10.7391(7)
_cell_length_c                   12.8212(11)
_cell_measurement_temperature    296(2)
_cell_volume                     1224.16(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8142
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93706
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                3508
_reflns_number_total             4310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00242_si_001.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
'Adding full bibliography for 4342963--4342965.cif.'
_cod_original_cell_volume        1224.15(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342963