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_4502421
_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           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                100.5560(10)
_cell_angle_beta                 96.8600(10)
_cell_angle_gamma                90.0280(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3935(2)
_cell_length_b                   14.5251(2)
_cell_length_c                   28.1362(5)
_cell_measurement_reflns_used    66608
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     5341.11(15)
_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, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  KappaCCD
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            69085
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Gaussian integration (Coppens, 1970)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.834
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         23279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                10315
_reflns_number_total             23279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9011718_si_004.cif
_cod_data_source_block           110K
_cod_original_cell_volume        5341.11(14)
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               4502421