Metal thiophosphonates and related compounds: an emerging area of supramolecular coordination chemistry.
Shi, Weifeng; Shafaei-Fallah, Maryam; Anson, Christopher E.; Rothenberger, Alexander; Dalton transactions (Cambridge, England : 2003)  (2006) 3257–3262; doi:10.1039/b603764j

data_7007341
_publ_section_title
;
 Metal thiophosphonates and related compounds: an emerging area of
 supramolecular coordination chemistry.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3257
_journal_page_last               3262
_journal_paper_doi               10.1039/b603764j
_journal_year                    2006
_chemical_formula_sum            'C15 H24 K O2 P S3'
_chemical_formula_weight         402.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.4622(16)
_cell_length_b                   26.4622(16)
_cell_length_c                   11.2432(6)
_cell_measurement_reflns_used    12555
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      54.02
_cell_measurement_theta_min      3.83
_cell_volume                     7873.0(8)
_computing_cell_refinement       x-area
_computing_data_collection       x-area
_computing_data_reduction        x-area
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'stoe ipds2'
_diffrn_measurement_method       rotation
_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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11638
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.100
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1772P)^2^+14.1495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2527
_refine_ls_wR_factor_ref         0.2778
_reflns_number_gt                2963
_reflns_number_total             4276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603764j.txt
_cod_data_source_block           8
_cod_depositor_comments
;

2018-12-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H96 K4 O8 P4 S12'
_cod_original_formula_weight         1610.37
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7007341