[Ph~4~P]~2~[Sb~2~S~15~]
Rijnberk, Herme; Näther, Christian; Schur, Michael; Jeß, Inke; Bensch, Wolfgang; Acta Crystallographica Section C 54 (1998) 920–923; doi:10.1107/S0108270198001188

data_2007483
_publ_section_title
;
 [Ph~4~P]~2~[Sb~2~S~15~]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              920
_journal_page_last               923
_journal_paper_doi               10.1107/S0108270198001188
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C24 H20 P)2 [Sb2 S15]'
_chemical_formula_sum            'C48 H40 P2 S15 Sb2'
_chemical_formula_weight         1403.14
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.267(3)
_cell_length_b                   12.122(2)
_cell_length_c                   27.522(4)
_cell_measurement_reflns_used    82
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      15
_cell_volume                     5787.4(17)
_computing_cell_refinement       DIF-4
_computing_data_collection       ' DIF-4 (Stoe, 199?)'
_computing_data_reduction        'REDU-4 (Stoe, 199?)'
_computing_molecular_graphics    'SHELXTL/PC (Siemens, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE AED-II 4-circle diffractometer'
_diffrn_measurement_method       \w/\q
_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  0.0115
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7493
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   'psi-scan (XEMP; Siemens, 1990)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    'H atoms: see text below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         6654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_obs          .0257
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0259P)^2^+4.0975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0629
_refine_ls_wR_factor_obs         .0577
_reflns_number_observed          5143
_reflns_number_total             6655
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1145.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0259P)^2^+4.0975P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0259P)^2^+4.0975P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5787.4(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007483