Electronic, charge and magnetic interactions in three-centre systems
Alexa Paretzki; Ralph Hubner; Shengfa Ye; Martina Bubrin; Sara Kamper; Wolfgang Kaim; Journal of Materials Chemistry C 3 (2015) 4801–4809; doi:10.1039/C5TC00658A

data_7234247
_publ_section_title
;
 Electronic, charge and magnetic interactions in three-centre systems
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4801
_journal_page_last               4809
_journal_paper_doi               10.1039/C5TC00658A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C92 H0 Cu2 N4 O6 S4'
_chemical_formula_weight         1512.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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
_cell_angle_alpha                91.68(3)
_cell_angle_beta                 96.48(3)
_cell_angle_gamma                111.32(3)
_cell_formula_units_Z            1
_cell_length_a                   11.555(2)
_cell_length_b                   13.145(3)
_cell_length_c                   15.565(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2182.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            94448
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.8246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             750
_refine_diff_density_max         3.974
_refine_diff_density_min         -2.322
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.312
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         13368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.312
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.614
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2912
_refine_ls_wR_factor_ref         0.3049
_reflns_number_gt                10651
_reflns_number_total             13368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-4801.cif
_cod_data_source_block           2
_cod_original_cell_volume        2182.0(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234247