A spin-frustrated trinuclear copper complex based on triaminoguanidine with an energetically well-separated degenerate ground state.
Spielberg, Eike T.; Gilb, Aksana; Plaul, Daniel; Geibig, Daniel; Hornig, David; Schuch, Dirk; Buchholz, Axel; Ardavan, Arzhang; Plass, Winfried; Inorganic chemistry 54 (2015) 3432–3438; doi:10.1021/ic503095t

data_4342705
_publ_section_title
;
 A spin-frustrated trinuclear copper complex based on triaminoguanidine
 with an energetically well-separated degenerate ground state.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3432
_journal_page_last               3438
_journal_paper_doi               10.1021/ic503095t
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C61 H60 Cl Cu3 N15 O10'
_chemical_formula_weight         1389.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.8205(11)
_cell_length_b                   19.8205(11)
_cell_length_c                   26.4663(15)
_cell_measurement_temperature    183(2)
_cell_volume                     9004.4(9)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            13785
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         1.943
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       prism
_exptl_crystal_F_000             4290
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3091
_reflns_number_total             4219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic503095t_si_002.cif
_cod_data_source_block           fo2164
_cod_depositor_comments          'Adding full bibliography for 4342705.cif.'
_cod_original_cell_volume        9004.4(13)
_cod_database_code               4342705
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.720
_shelxl_version_number           2013-3
_shelx_res_checksum              33298
_shelx_hkl_checksum              42500