Spin frustration in a Cu(II)3 triangle frustrated?
Anwar, Muhammad U.; Thompson, Laurence K.; Dawe, Louise N.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1437–1440; doi:10.1039/c0dt01606c

data_7015048
_publ_section_title
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 Spin frustration in a Cu(II)3 triangle frustrated?
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1437
_journal_page_last               1440
_journal_paper_doi               10.1039/c0dt01606c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C30 H37 Cu6 N17 O25, C30 H38 Cu6 N16 O23, 5(C H4 O)'
_chemical_formula_sum            'C65 H95 Cu12 N33 O53'
_chemical_formula_weight         2949.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                70.172(10)
_cell_angle_beta                 82.242(12)
_cell_angle_gamma                67.126(9)
_cell_formula_units_Z            2
_cell_length_a                   16.1537(17)
_cell_length_b                   16.6970(12)
_cell_length_c                   23.612(2)
_cell_measurement_reflns_used    21375
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.7304
_cell_measurement_theta_min      2.0163
_cell_volume                     5519.9(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst. 2008. A64, 112-122)'
_computing_structure_solution    'SHELXL-97 (Acta Cryst. 2008. A64, 112-122)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            55342
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  0.8230
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
The Platon Squeeze procedure was applied to recover 184 electrons per
unit cell in two voids (total volume 880 ^A^3); that is 92 electrons
per asymmetric unit. Disordered solvent lattice methanol molecules were
present prior to the application of Squeeze, however, a satisfactory
point atom model could not be achieved. The application of
Squeeze gave a good improvement in the data statistics and allowed for a
full anisotropic refinement of the structure.
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         4.170
_refine_diff_density_min         -2.217
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.413
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1379
_refine_ls_number_reflns         20363
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.428
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.1087
_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          0.3281
_refine_ls_wR_factor_ref         0.3498
_reflns_number_gt                16645
_reflns_number_total             20363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01606C.TXT
_cod_data_source_block           MUA435-T2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        5519.9(9)
_cod_database_code               7015048