Copper-Mediated Oxygenation of Nitronate to Nitrite and Acetone in a Copper(I) Nitronate Complex
Éva Balogh-Hergovich; Gábor Speier; Gottfried Huttner; László Zsolnai; Inorganic Chemistry 37 (1998) 6535–6537; doi:10.1021/ic980246t

data_4323197
_publ_contact_author
;
       Prof. Dr. G\'abor Speier
       Department of Organic Chemistry
       University of Veszpr\'em
       Egyetem u. 8.
       8201 Veszpr\'em
       Hungary
;
_publ_contact_author_email       speier@almos.vein.hu
_publ_contact_author_fax         '36 88 425 196'
_publ_contact_author_phone       '36 88 422 022'
_publ_section_title
;
 Copper-Mediated Oxygenation of Nitronate to Nitrite and Acetone in a
 Copper(I) Nitronate Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6535
_journal_page_last               6537
_journal_paper_doi               10.1021/ic980246t
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C39 H36 Cu N O2 P2'
_chemical_formula_weight         1352.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.15(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.280(8)
_cell_length_b                   9.804(7)
_cell_length_c                   22.783(11)
_cell_measurement_temperature    293(2)
_cell_volume                     3349(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3806
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.783
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.325
_refine_ls_goodness_of_fit_obs   1.397
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.325
_refine_ls_restrained_S_obs      1.397
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_obs          0.0555
_refine_ls_shift/esd_max         -0.018
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1546
_refine_ls_wR_factor_obs         0.1458
_reflns_number_observed          2606
_reflns_number_total             3216
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980246t.cif
_cod_data_source_block           bf14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2021-04-14
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_weight         676.16
_cod_original_cell_volume        3348.6(34)
_cod_original_formula_sum        'C19.50 H18 Cu0.50 N0.50 O P'
_cod_database_code               4323197