[BEDT-TTF][Fe(C2O4)Cl2]: an organic-inorganic hybrid semiconductive antiferromagnet.
Zhang, B.; Zhang, Y.; Wang, Z.; Yang, D.; Gao, Z.; Wang, D.; Guo, Y.; Zhu, D.; Mori, T.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16561–16565; doi:10.1039/c6dt01845a

data_7039590
_publ_section_title
;
 [BEDT-TTF][Fe(C2O4)Cl2]: an organic-inorganic hybrid semiconductive
 antiferromagnet.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16561
_journal_page_last               16565
_journal_paper_doi               10.1039/c6dt01845a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C12 H8 Cl2 Fe O4 S8'
_chemical_formula_weight         599.41
_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
_audit_update_record
;
2013-11-20 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                112.062(2)
_cell_angle_beta                 103.775(2)
_cell_angle_gamma                100.328(4)
_cell_formula_units_Z            2
_cell_length_a                   8.896(2)
_cell_length_b                   11.401(3)
_cell_length_c                   11.427(3)
_cell_measurement_reflns_used    3589
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.4757
_cell_measurement_theta_min      2.0196
_cell_volume                     995.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17763
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7888
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0305P)^2^+1.0321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                4300
_reflns_number_total             4554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01845a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7039590.cif.'
_cod_original_cell_volume        995.7(5)
_cod_database_code               7039590