(EDT-TTF-I2)2PbI3�H2O: an ambient pressure metal with a ?? donor slab topologyElectronic supplementary information (ESI) available: indexed X-ray powder diagram and chemical analysis results for [(C2H5)4N]PbI3. See http://www.rsc.org/suppdata/jm/b3/b312493b/
Devic, Thomas; Canadell, Enric; Auban-Senzier, Pascale; Batail, Patrick; Journal of Materials Chemistry 14 (2004) 135–; doi:10.1039/b312493b

data_7204757
_publ_section_title
;
 (EDT-TTF-I2)2PbI3&#xFFFD;H2O: an ambient pressure metal with a ??
 donor slab topologyElectronic supplementary information (ESI)
 available: indexed X-ray powder diagram and chemical analysis results
 for [(C2H5)4N]PbI3. See http://www.rsc.org/suppdata/jm/b3/b312493b/
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              135
_journal_paper_doi               10.1039/b312493b
_journal_volume                  14
_journal_year                    2004
_chemical_formula_moiety         '2(C8H4S6I2), PbI3,H2O'
_chemical_formula_sum            'C8 H4 I3.5 O0.5 Pb0.5 S6'
_chemical_formula_weight         848.22
_chemical_name_common            '(EDT-TTF-I2)2, PbI3, H20'
_chemical_name_systematic
; 
 Bis(3,4-diiodo-3',4'-ethylenedithiotetrathiafulvalene), triiodolead(II), 
water
;
_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                102.29(3)
_cell_angle_beta                 99.88(3)
_cell_angle_gamma                100.13(3)
_cell_formula_units_Z            4
_cell_length_a                   8.0312(16)
_cell_length_b                   12.130(2)
_cell_length_c                   20.777(4)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.05
_cell_volume                     1900.3(7)
_computing_cell_refinement       'CELL, Stoe-IPDS'
_computing_data_collection       'EXPOSE, Stoe-IPDS'
_computing_data_reduction        'INTEGRATE, Stoe-IPDS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       'rotation, phi incr. 1.1'
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19480
_diffrn_reflns_theta_full        25.88
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    10.800
_exptl_absorpt_correction_T_max  0.6805
_exptl_absorpt_correction_T_min  0.3817
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, Stoe-IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.038
_refine_diff_density_max         2.591
_refine_diff_density_min         -2.101
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                5135
_reflns_number_total             6881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312493b.txt
_cod_data_source_block           tde242absm
_cod_original_cell_volume        1900.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C8 H4 I3.50 O0.50 Pb0.50 S6'
_cod_database_code               7204757