Two pressure-induced superconducting anion radical salts exhibiting different spin states at ambient pressure.
Kato, Reizo; Tajima, Akiko; Nakao, Akiko; Tamura, Masafumi; Journal of the American Chemical Society 128 (2006) 10016–10017; doi:10.1021/ja063525l

data_4101559
_publ_section_title
;
 Two pressure-induced superconducting anion radical salts exhibiting
 different spin states at ambient pressure.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10016
_journal_page_last               10017
_journal_paper_doi               10.1021/ja063525l
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C5 H14 P, 2(C6 Pd S10)'
_chemical_formula_sum            'C17 H14 P Pd2 S20'
_chemical_formula_weight         1103.49
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.552(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3270(2)
_cell_length_b                   36.536(1)
_cell_length_c                   14.2620(5)
_cell_measurement_reflns_used    26380
_cell_measurement_temperature    10.0
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      3.0
_cell_volume                     3296.70(18)
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.765
_diffrn_measured_fraction_theta_max 0.553
_diffrn_measurement_device_type  DIP320
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26380
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   DIP320
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2172.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          26380
_refine_diff_density_max         2.89
_refine_diff_density_min         -3.24
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6307
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          -0.0170
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                4722
_reflns_number_total             6307
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja063525lsi20060525_015057.cif
_cod_data_source_block           '_EtMe3P[Pd(dmit)2]2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/m       '
_cod_original_formula_sum        'C17 H14 P Pd2 S20 '
_cod_database_code               4101559