Metal dialkyl diselenophosphates:1 a rare example of co-crystallization with clusters, Ag8(μ8-Se)[Se2P(OPri)2]6 and Ag6[Se2P(OPri)2]6, superimposing in a trigonal lattice†
Liu, C. W.; Shang, Iu-Jie; Wang, Ju-Chung; Keng, Tai-Chiun; Chemical Communications  (1999) 995–; doi:10.1039/a902429h

data_7110549
_publ_section_title
;
 Metal dialkyl diselenophosphates:1 a rare example of co-crystallization
 with clusters, Ag8(\m8-Se)[Se2P(OPri)2]6 and Ag6[Se2P(OPri)2]6,
 superimposing in a trigonal lattice&#x2020;
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              995
_journal_paper_doi               10.1039/a902429h
_journal_year                    1999
_chemical_formula_sum            'C36 H84 Ag7 O12 P6 Se12.5'
_chemical_formula_weight         2636.94
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   'NOT INCLUDE'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.7866(12)
_cell_length_b                   22.7866(12)
_cell_length_c                   12.8738(9)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     5788.9(6)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5631
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    7.800
_exptl_absorpt_correction_T_max  0.6848
_exptl_absorpt_correction_T_min  0.4270
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_description       irregule
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    'NOT INCLUDE'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+56.3109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0992
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                1979
_reflns_number_total             2228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            902429hsup1.cif
_cod_data_source_block           agsepm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+56.3109P] 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^)+(0.0363P)^2^+56.3109P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C36 H84 Ag7 O12 P6 Se12.50'
_cod_database_code               7110549