Controlling Aggregation of Copper(II)-Based Coordination Compounds: From Mononuclear to Dinuclear, Tetranuclear, and Polymeric Copper Complexes
Fielden, John; Sprott, Joanna; Long, De-Liang; Kögerler, Paul; Cronin, Leroy; Inorganic Chemistry 45 (2006) 2886–2895; doi:10.1021/ic051647t

data_4331835
_publ_section_title
;
 Controlling Aggregation of Copper(II)-Based Coordination
 Compounds:&#x00A0; From Mononuclear to Dinuclear, Tetranuclear, and
 Polymeric Copper Complexes
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2886
_journal_page_last               2895
_journal_paper_doi               10.1021/ic051647t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
'(C24 H60 Cu4 N8 O8 4+), 4(Cl O4 -), 2.5(C H4 O)'
_chemical_formula_sum            'C26.5 H70 Cl4 Cu4 N8 O26.5'
_chemical_formula_weight         1320.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 102.0030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6310(2)
_cell_length_b                   25.6433(4)
_cell_length_c                   19.6386(4)
_cell_measurement_reflns_used    81083
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      1.52
_cell_volume                     5236.71(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_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  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            62023
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.61
_refine_diff_density_rms         0.12
_refine_ls_extinction_coef       0.00021(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         10017
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0400P)^2^+27.7136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                6246
_reflns_number_total             10017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051647tsup1.cif
_cod_data_source_block           compound_4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26.50 H70 Cl4 Cu4 N8 O26.50'
_cod_database_code               4331835