BETS3[Cu2(C2O4)3](CH3OH)2: an organic‒inorganic hybrid antiferromagnetic metal (BETS = bisethylene(tetraselenfulvalene))
Zhang, Bin; Zhang, Yan; Wang, Zheming; Gao, Song; Guo, Yanjun; Liu, Fen; Zhu, Daoben; CrystEngComm 15 (2013) 3529–; doi:10.1039/c2ce26552d

data_7209517
_publ_section_title
;
 BETS3[Cu2(C2O4)3](CH3OH)2: an organic--inorganic hybrid antiferromagnetic
 metal (BETS = bisethylene(tetraselenfulvalene))
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3529
_journal_paper_doi               10.1039/c2ce26552d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C38 H32 Cu2 O14 S12 Se12 '
_chemical_formula_sum            'C38 H32 Cu2 O14 S12 Se12'
_chemical_formula_weight         2171.96
_chemical_name_systematic
;
?
;
_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                104.794(2)
_cell_angle_beta                 102.209(2)
_cell_angle_gamma                92.243(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7716(3)
_cell_length_b                   16.9903(6)
_cell_length_c                   20.5716(7)
_cell_measurement_reflns_used    68468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.395
_cell_volume                     2883.05(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.1003
_diffrn_reflns_av_sigmaI/netI    0.1184
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32181
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.808
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         9802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0916P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                3895
_reflns_number_total             9802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26552d.txt
_cod_data_source_block           12Nov18
_cod_original_cell_volume        2883.05(17)
_cod_database_code               7209517