Polymorphism in Hybrid Organic−Inorganic Bilayered Magnetic Conductors (BEDT-TTF)3(FeIIICl4)2, BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene
Zhang, Bin; Kurmoo, Mohamedally; Mori, Takehiko; Zhang, Yan; Pratt, Francis Laurence; Zhu, Daoben; Crystal Growth & Design 10 (2010) 782–; doi:10.1021/cg9011718

data_4502419
_publ_section_title
;
 Polymorphism in Hybrid Organic&#x2212;Inorganic Bilayered Magnetic
 Conductors (BEDT-TTF)3(FeIIICl4)2, BEDT-TTF =
 bis(ethylenedithio)tetrathiafulvalene
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              782
_journal_paper_doi               10.1021/cg9011718
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C30 H24 Cl8 Fe2 S24'
_chemical_formula_weight         1549.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 101.0560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   55.9187(7)
_cell_length_b                   6.74240(10)
_cell_length_c                   14.9057(3)
_cell_measurement_reflns_used    28013
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     5515.54(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP(Bruker, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35326
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                3102
_reflns_number_total             6298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9011718_si_002.cif
_cod_data_source_block           CCDC642827
_cod_original_cell_volume        5515.54(15)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4502419