Multi-layered molecular charge-transfer salts containing alkali metal ions
Martin, Lee; Day, Peter; Clegg, William; Harrington, Ross W.; Horton, Peter N.; Bingham, Ann; Hursthouse, Michael B.; McMillan, Paul; Firth, Steven; Journal of Materials Chemistry 17 (2007) 3324–; doi:10.1039/b702442h

data_7202822
_publ_section_title
;
 Multi-layered molecular charge-transfer salts containing alkali metal
 ions
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3324
_journal_paper_doi               10.1039/b702442h
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'C138 H120 Fe8 Na18 O120 S72'
_chemical_formula_weight         6867.28
_chemical_name_common            'Dr. S. G. Carling/Dr. L. Martin'
_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                90.019(10)
_cell_angle_beta                 98.764(11)
_cell_angle_gamma                92.938(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6196(18)
_cell_length_b                   17.378(2)
_cell_length_c                   26.551(4)
_cell_measurement_reflns_used    20242
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     5747.0(14)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_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 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.1272
_diffrn_reflns_av_sigmaI/netI    0.1653
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            104059
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.8016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             3466
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         25387
_refine_ls_number_restraints     613
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.2117
_refine_ls_R_factor_gt           0.1026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+39.8012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.2079
_reflns_number_gt                13019
_reflns_number_total             25387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702442h.txt
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202822