Copper Complexes of Novel Superbasic Peralkylguanidine Derivatives of Tris(2-aminoethyl)amine as Constraint Geometry Ligands
Volker Raab; Jennifer Kipke; Olaf Burghaus; Jörg Sundermeyer; Inorganic Chemistry 40 (2001) 6964–6971; doi:10.1021/ic010563r

data_4320767
_publ_contact_author
;
         Joerg Sundermeyer
         Fachbereich Chemie der Universit\"at
         Philipps Universit\"at Marburg
         Hans-Meerwein-Str.
         35032 Marburg
         Bundesrepublik Deutschland
;
_publ_contact_author_email       jsu@chemie.uni-marburg.de
_publ_contact_author_fax         '+49 6421 2828917 '
_publ_contact_author_phone       '+49 6421 2825693 '
_publ_section_title
;
 Copper Complexes of Novel Superbasic Peralkylguanidine Derivatives of
 Tris(2-aminoethyl)amine as Constraint Geometry Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6964
_journal_page_last               6971
_journal_paper_doi               10.1021/ic010563r
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C65 H150 Cl5 Cu3 N30 O'
_chemical_formula_weight         1736.02
_chemical_name_systematic
;
  ?
;
_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                89.958(8)
_cell_angle_beta                 89.599(11)
_cell_angle_gamma                60.428(7)
_cell_formula_units_Z            2
_cell_length_a                   13.1035(13)
_cell_length_b                   13.1070(9)
_cell_length_c                   29.210(2)
_cell_measurement_temperature    203(2)
_cell_volume                     4363.1(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            50906
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.8351
_exptl_absorpt_correction_T_min  0.5607
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            GELBGRUEN
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       UNREGELMAESSIG
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         15843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0434
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                9893
_reflns_number_total             15843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010563r_4.cif
_cod_data_source_block           tricl
_cod_original_cell_volume        4363.2(6)
_cod_database_code               4320767