Magnetic molecular charge-transfer salts containing layers of water and tris(oxalato)ferrate(iii) anions
Martin, Lee; Day, Peter; Barnett, Sarah A.; Tocher, Derek A.; Horton, Peter N.; Hursthouse, Mike B.; CrystEngComm 10 (2008) 192–; doi:10.1039/b711325k

data_7201586
_publ_section_title
;
 Magnetic molecular charge-transfer salts containing layers of water
 and tris(oxalato)ferrate(iii) anions
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              192
_journal_paper_doi               10.1039/b711325k
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C132 H126 Fe2 O39 S96'
_chemical_formula_weight         5525.79
_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                 93.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.017(10)
_cell_length_b                   30.880(10)
_cell_length_c                   36.183(15)
_cell_measurement_reflns_used    52912
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     40161(2)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            351252
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.8485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            'Opaque Dark Red'
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             22544
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4714
_refine_ls_number_reflns         45928
_refine_ls_number_restraints     9468
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.163
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+541.2045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2283
_reflns_number_gt                25470
_reflns_number_total             45928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711325k.txt
_cod_data_source_block           I
_cod_original_cell_volume        40161(23)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7201586