Structural Characterization of a Copper Nitrosyl Complex with a {CuNO}10 Configuration
Ashley M. Wright; Guang Wu; Trevor W. Hayton; Journal of the American Chemical Society 132 (2010) 14336–14337; doi:10.1021/ja105930b

data_4103271
_publ_section_title
;
 Structural Characterization of a Copper Nitrosyl Complex with a {CuNO}10
 Configuration
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14336
_journal_page_last               14337
_journal_paper_doi               10.1021/ja105930b
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C5 H15 Cu F12 N5 O10 P2'
_chemical_formula_weight         658.70
_chemical_name_systematic
; 
 pentanitromethane copper (II) hexafluorophosphate 
;
_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                95.151(3)
_cell_angle_beta                 104.839(3)
_cell_angle_gamma                91.269(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3135(15)
_cell_length_b                   11.698(2)
_cell_length_c                   11.779(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1101.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'Omega scan'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9261
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.352
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.713
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         4285
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.823
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                2997
_reflns_number_total             4285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105930b_si_001_2.cif
_cod_data_source_block           complex_2
_cod_original_cell_volume        1101.7(3)
_cod_database_code               4103271