Synthesis and Properties of a Molecular Dumbbell with Bis-μ4-oxo Copper(II/I) Hepta Metal Centers
Mi Young Han; Kil Sik Min; Myunghyun Paik Suh; Inorganic Chemistry 38 (1999) 4374–4375; doi:10.1021/ic990555z

data_4322293
_publ_section_title
;
 Synthesis and Properties of a Molecular Dumbbell with Bis-\m4-oxo
 Copper(II/I) Hepta Metal Centers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4374
_journal_page_last               4375
_journal_paper_doi               10.1021/ic990555z
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C51 H96 Cl3 Cu7 N24 O15'
_chemical_formula_weight         1836.65
_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                75.2590(10)
_cell_angle_beta                 86.8920(10)
_cell_angle_gamma                70.2950(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9778(2)
_cell_length_b                   13.1556(2)
_cell_length_c                   22.3756(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3476.03(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15240
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    2.296
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         9949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          1.875
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+8.0339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                8093
_reflns_number_total             9949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990555z.cif
_cod_data_source_block           h
_cod_original_cell_volume        3476.03(8)
_cod_database_code               4322293