Structural and magnetic properties of a self-assembled spheroidal triakonta-hexanuclear Cu36 cluster
Abedin, Tareque S. M.; Thompson, Laurence K.; Miller, David O.; Krupicka, Erik; Chemical Communications (Cambridge, United Kingdom)  (2003) 708–709; doi:10.1039/b211401c

data_7113748
_publ_section_title
;
 Structural and magnetic properties of a self-assembled spheroidal
 triakonta-hexanuclear Cu36 cluster
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   6
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              708
_journal_page_last               709
_journal_paper_doi               10.1039/b211401c
_journal_year                    2003
_chemical_formula_sum            'C212 H358 Cu36 N84 O149'
_chemical_formula_weight         8755.26
_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                80.586(3)
_cell_angle_beta                 84.344(2)
_cell_angle_gamma                61.558(2)
_cell_formula_units_Z            2
_cell_length_a                   26.023(3)
_cell_length_b                   26.291(3)
_cell_length_c                   42.147(5)
_cell_measurement_reflns_used    7578
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.2808
_cell_measurement_theta_min      2.2573
_cell_volume                     25007(5)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.2114
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            101668
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.75847
_exptl_absorpt_correction_T_min  0.39617
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 1997)'
_exptl_crystal_colour            green/black
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8908
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.147
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2109
_refine_ls_number_reflns         82136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.2623
_refine_ls_R_factor_gt           0.1521
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4114
_refine_ls_wR_factor_ref         0.4674
_reflns_number_gt                34311
_reflns_number_total             82136
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104010
_cod_data_source_file            b211401c.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        25006(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113748