Intermediates in Reactions of Copper(I) Complexes with N-Oxides: From the Formation of Stable Adducts to Oxo Transfer
Sungjun Hong; Aalo K. Gupta; William B. Tolman; Inorganic Chemistry 48 (2009) 6323–6325; doi:10.1021/ic900435p

data_4302634
_publ_section_title
;
Intermediates in Reactions of Copper(I) Complexes with N-Oxides: From the
Formation of Stable Adducts to Oxo Transfer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6323
_journal_page_last               6325
_journal_paper_doi               10.1021/ic900435p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C87 H102 Cu3 F6 I N11 O12 S2'
_chemical_formula_sum            'C87 H102 Cu3 F6 I N11 O12 S2'
_chemical_formula_weight         1989.44
_chemical_name_common            08032b
_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                65.920(2)
_cell_angle_beta                 78.452(2)
_cell_angle_gamma                88.273(2)
_cell_formula_units_Z            2
_cell_length_a                   13.468(2)
_cell_length_b                   18.175(3)
_cell_length_c                   21.349(4)
_cell_measurement_reflns_used    3939
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.27
_cell_volume                     4666.7(14)
_computing_cell_refinement       SAINT,Bruker
_computing_data_collection       SMART,Bruker
_computing_data_reduction        SAINT,Bruker
_computing_molecular_graphics    SHELXTL,Bruker
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector,omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45011
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.858392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,R.Blessing
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2046
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.950
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         16475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0836P)^2^+11.9814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                9753
_reflns_number_total             16475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900435p_si_001_6.cif
_cod_data_source_block           08032b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4666.9(13)
_cod_database_code               4302634