1,1,1,2,2-Pentaiododiphosphanium tetraiodogallate(III)
Aubauer, Christoph; Klapötke, Thomas M.; Mayer, Peter; Acta Crystallographica Section E 57 (2001) i1–i2; doi:10.1107/S1600536800018419

data_2200048
_publ_section_title
;
 1,1,1,2,2-Pentaiododiphosphanium tetraiodogallate(III)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i1
_journal_page_last               i2
_journal_paper_doi               10.1107/S1600536800018419
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(P2 I5) [Ga I4]'
_chemical_formula_moiety         'P2 I5 1+, Ga I4 1-'
_chemical_formula_sum            'Ga I9 P2'
_chemical_formula_weight         1273.811
_chemical_name_common            'P2 I5 GaI4'
_chemical_name_systematic
;
1,1,1,2,2-Pentaiododiphosphanium tetraiodogallate(III)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.7960(5)
_cell_length_b                   18.1687(8)
_cell_length_c                   20.1886(10)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.4
_cell_volume                     3960.0(3)
_computing_cell_refinement       'IPDS Software Manual'
_computing_data_collection       'IPDS Software Manual (Stoe, 1997)'
_computing_data_reduction        'IPDS Software Manual'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997). SCHAKAL (Keller, 1995) and
DIAMOND (Bergerhoff, 1996)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Cascarano et al., 1996)'
_diffrn_ambient_temperature      200(3)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device       'image-plate area-detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0966
_diffrn_reflns_av_sigmaI/netI    .0583
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10907
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    15.554
_exptl_absorpt_correction_T_max  .395
_exptl_absorpt_correction_T_min  .194
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
crystal faces optimized with Stoe XSHAPE (Stoe, 1997)
then a numerical absorption correction with XRED
(revision 1.09; Stoe, 1997)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.2732(3)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         '1.384 (0.82 \%A from I3)'
_refine_diff_density_min         '-1.230 (0.90 \%A from I3)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .963
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .963
_refine_ls_R_factor_all          .036
_refine_ls_R_factor_gt           .027
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0350P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .076
_reflns_number_gt                2570
_reflns_number_total             3094
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6005.cif
_cod_data_source_block           I
_cod_database_code               2200048
_cod_database_fobs_code          2200048