C-nitrosation of a -diketiminate ligand in copper(II) complex
Mondal, Biplab; Kalita, Aswini; Kumar, Vikash; RSC Adv.  (2014) –; doi:10.1039/C4RA08281H

data_7218879
_publ_section_title
;
 C-nitrosation of a &#xF062;-diketiminate ligand in copper(II) complex
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA08281H
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C75 H96 Cu7 N6 O23, C2 H3 N'
_chemical_formula_sum            'C77 H99 Cu7 N7 O23'
_chemical_formula_weight         1935.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-30 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7589(3)
_cell_length_b                   22.7589(3)
_cell_length_c                   22.7589(3)
_cell_measurement_temperature    296(2)
_cell_volume                     11788.4(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15585
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3964
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6992
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0800P)^2^+0.6774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                5668
_reflns_number_total             6992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra08281h2.cif
_cod_data_source_block           exp_2009
_cod_original_cell_volume        11788.3(2)
_cod_original_sg_symbol_H-M      'P21 3'
_cod_database_code               7218879