Copper(I) and -(II) Complexes of Neutral and Deprotonated N-(2,6-Diisopropylphenyl)-3-[bis(2-pyridylmethyl)amino]propanamide
Timothy E. Patten; Christina Troeltzsch; Marilyn M. Olmstead; Inorganic Chemistry 44 (2005) 9197–9206; doi:10.1021/ic0505697

data_4310154
_publ_section_title
;
Copper(I) and -(II) Complexes of Neutral and
Deprotonated N-(2,6-Diisopropylphenyl)-3-[bis(2-pyridylmethyl)amino]propanamide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9197
_journal_page_last               9206
_journal_paper_doi               10.1021/ic0505697
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C54 H66 Cu2 N8 O2'
_chemical_formula_sum            'C54 H66 Cu2 N8 O2'
_chemical_formula_weight         986.23
_chemical_name_common            '[(DIPMAP)Cu(I)]2'
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.815(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.948(3)
_cell_length_b                   16.282(3)
_cell_length_c                   17.272(3)
_cell_measurement_reflns_used    4933
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.3
_cell_volume                     4911.7(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL 6.1 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL 6.1 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      92(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19050
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0449P)^2^+4.5841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                4070
_reflns_number_total             5495
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0505697si20050413_120114.cif
_cod_data_source_block           mn1202
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4310154