Crystal structure of 1,3-bis(triphenylphosphonium)propane tetrakis (peroxo)tungstate tetrahydrate, [C~3~H~6~{P(C~6~H~5~)~3~}~2~][WO~8~] · 4H~2~O
Shi, X.-Y.; Wei, J.-F.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 148–150; doi:

data_8101944
_publ_section_title
;
Crystal structure of 1,3-bis(triphenylphosphonium)propane tetrakis
(peroxo)tungstate tetrahydrate, [C~3~H~6~{P(C~6~H~5~)~3~}~2~][WO~8~] 
&#x00B7; 4H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              148
_journal_page_last               150
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C39 H44 O12 P2 W'
_chemical_formula_weight         950.53
_chemical_name_systematic
; 
 1,3-bis(triphenylphosphonium)propane tetrakis(peroxo)tungstate tetrahydrate
;
_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                 123.975(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.9854(12)
_cell_length_b                   13.3294(5)
_cell_length_c                   23.1584(10)
_cell_measurement_temperature    296(2)
_cell_volume                     8187.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       omega/phi
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20719
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_T_max  0.5732
_exptl_absorpt_correction_T_min  0.5105
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                5238
_reflns_number_total             7815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1740.cff
_cod_data_source_block           xb0599m
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8101944