A Copper(II) Thiolate from Reductive Cleavage of an S-Nitrosothiol
Marie M. Melzer; Susanne Mossin; Allan Jay P. Cardenas; Kamille D. Williams; Shiyu Zhang; Karsten Meyer; Timothy H. Warren; Inorganic Chemistry 51 (2012) 8658–8660; doi:10.1021/ic301356h

data_4330118
_publ_contact_author             'Timothy H. Warren'
_publ_contact_author_email       thw@georgetown.edu
_publ_section_title
;
 A Copper(II) Thiolate from Reductive Cleavage of an S-Nitrosothiol
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8658
_journal_page_last               8660
_journal_paper_doi               10.1021/ic301356h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C42 H49 Cu N5 O'
_chemical_formula_sum            'C42 H49 Cu N5 O'
_chemical_formula_weight         703.41
_chemical_name_common            '[Me2NN]Cu(NOMe2NN)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.564(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.826(2)
_cell_length_b                   16.682(3)
_cell_length_c                   15.328(2)
_cell_measurement_reflns_used    2091
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.585
_cell_measurement_theta_min      4.300
_cell_volume                     3738.3(10)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics
'ORTEP-3 for Windows; Ferrugia L J (1997), J. Appl. Cryst. 30, 565'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(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  0.1019
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32065
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                4977
_reflns_number_total             8144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301356h_si_002_2.cif
_cod_data_source_block           Me2NNCu(NOMe2NN)
_cod_original_cell_volume        3738.4(10)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4330118