Supramolecular assembly of ligand-directed triangular {CuII3Cl} clusters with spin frustration and spin-chain behaviourElectronic supplementary information (ESI) available: full synthetic and analytical details. See http://www.rsc.org/suppdata/cc/b4/b402487g/
Seeber, Georg; K�gerler, Paul; Kariuki, Benson M.; Cronin, Leroy; Chemical Communications  (2004) 1580–1581; doi:10.1039/b402487g

data_7110278
_publ_section_title
;
 Supramolecular assembly of ligand-directed triangular {CuII3Cl} clusters
 with spin frustration and spin-chain behaviourElectronic supplementary
 information (ESI) available: full synthetic and analytical details. See
 http://www.rsc.org/suppdata/cc/b4/b402487g/
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1580
_journal_page_last               1581
_journal_paper_doi               10.1039/b402487g
_journal_year                    2004
_chemical_formula_moiety         '(C18 H48 Cl7 Cu3 N9 2+), 2(Cl -)'
_chemical_formula_sum            'C18 H48 Cl9 Cu3 N9'
_chemical_formula_weight         900.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           176
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.680(2)
_cell_length_b                   12.680(2)
_cell_length_c                   12.6287(13)
_cell_measurement_reflns_used    1679
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      1.9
_cell_volume                     1758.4(4)
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-axis'
_diffrn_measurement_method       Omega
_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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14125
_diffrn_reflns_theta_full        29.41
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.434
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0149(19)
_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   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                1355
_reflns_number_total             1679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402487gsup1.cif
_cod_data_source_block           gs106
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               7110278