Multinuclear copper complexes of pyridylmethylamide ligands.
Pal Chaudhuri, Urmila; Whiteaker, Laura R.; Yang, Lei; Houser, Robert P.; Dalton transactions (Cambridge, England : 2003)  (2006) 1902–1908; doi:10.1039/b513763b

data_7006756
_publ_section_title
;
 Multinuclear copper complexes of pyridylmethylamide ligands.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1902
_journal_page_last               1908
_journal_paper_doi               10.1039/b513763b
_journal_year                    2006
_chemical_formula_moiety
;
(C56 H54 Cu4 N8 O6) 2+, (Cl O4)2 1-,
(C2 H3 N)2, (H2 O)3
;
_chemical_formula_sum            'C60 H66 Cl2 Cu4 N10 O17'
_chemical_formula_weight         1524.29
_chemical_name_systematic
;
?
;
_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                 103.224(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   42.218(8)
_cell_length_b                   17.377(3)
_cell_length_c                   26.792(5)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.23
_cell_volume                     19134(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2002)'
_computing_publication_material  'SHELXTL (Sheldrick, 2002)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2002)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2002)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            104083
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.429
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1264
_refine_ls_number_reflns         18806
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+28.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                16688
_reflns_number_total             18806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b513763b.txt
_cod_data_source_block           bh4154
_cod_database_code               7006756