Effect of Included Solvent Molecules on the Physical Properties of the Paramagnetic Charge Transfer Salts β''-(bedt-ttf)4[(H3O)Fe(C2O4)3].Solvent (bedt-ttf = Bis(ethylenedithio)tetrathiafulvalene)
Scott S. Turner; Peter Day; K. M. Abdul Malik; Michael B. Hursthouse; Simon J. Teat; Elizabeth J. MacLean; Lee Martin; Samual A. French; Inorganic Chemistry 38 (1999) 3543–3549; doi:10.1021/ic990102u

data_4322160
_publ_section_title
;
 Effect of Included Solvent Molecules on the Physical Properties of the
 Paramagnetic Charge Transfer Salts
 \b''-(bedt-ttf)4[(H3O)Fe(C2O4)3].Solvent (bedt-ttf =
 Bis(ethylenedithio)tetrathiafulvalene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3543
_journal_page_last               3549
_journal_paper_doi               10.1021/ic990102u
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         '4(C10H8S8), Fe(C2O4)3, H2O, 0.5(C5H5N)'
_chemical_formula_sum            'C48.5 H36.5 Fe N0.5 O13 S32'
_chemical_formula_weight         1916.05
_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-93
_cell_angle_alpha                90.00
_cell_angle_beta                 93.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.267(2)
_cell_length_b                   19.845(4)
_cell_length_c                   34.907(7)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.05
_cell_volume                     7101(2)
_computing_cell_refinement       'REFINE in MADNES'
_computing_data_collection       MADNES
_computing_data_reduction        ABSMAD
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'FAST area detector diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_sigmaI/netI    0.1263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            13491
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       prism
_exptl_crystal_F_000             3892
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.877
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.983
_refine_ls_goodness_of_fit_obs   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.999
_refine_ls_restrained_S_obs      1.180
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_obs          0.0606
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1832
_refine_ls_wR_factor_obs         0.1657
_reflns_number_observed          3219
_reflns_number_total             5222
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990102u_1.cif
_cod_data_source_block           150K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7101.0(24)
_cod_original_formula_sum        'C48.50 H36.50 Fe N0.50 O13 S32'
_cod_database_code               4322160