5,5-Bis(dimethylphenylphosphine)-4,6-dithia-5-pallada-<i>arachno</i>-nonaborane
Ferguson, G.; McCarthy, D. E.; Spalding, T. R.; Kennedy, J. D.; Acta Crystallographica Section C 52 (1996) 548–550; doi:10.1107/S0108270195015952

data_2004562
_publ_section_title
5,5-Bis(dimethylphenylphosphine)-4,6-dithia-5-pallada-<i>arachno</i>-nonaborane
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              548
_journal_page_last               550
_journal_paper_doi               10.1107/S0108270195015952
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd (B6 H8 S2) (C8 H11 P)2]'
_chemical_formula_moiety         'C16 H30 B6 P2 Pd S2'
_chemical_formula_sum            'C16 H30 B6 P2 Pd S2'
_chemical_formula_weight         519.72
_chemical_name_systematic
;
5,5-bis(dimethylphenylphosphine)-arachno-4,6-dithia-5-palladanonaborane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.34(2)
_cell_angle_beta                 86.15(2)
_cell_angle_gamma                84.81(2)
_cell_formula_units_Z            2
_cell_length_a                   9.530(3)
_cell_length_b                   10.268(2)
_cell_length_c                   13.235(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      10.05
_cell_volume                     1213.7(5)
_computing_cell_refinement       'SET-4 and CELDIM (Enraf-Nonius 1992)'
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1995a) and PLUTON (Spek 1995b)'
_computing_publication_material
'NRCVAX94, SHELXL93 and WordPerfect macro PREPCIF'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    NRCVAX94
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4241
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        'none variation 1.0'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_correction_T_min  0.8340
_exptl_absorpt_correction_type
'Four \y-scans at 4\% steps (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment
;
H atoms: B-H(bridge) from \D\r map, others riding [C-H 0.93--0.98,
B-H(terminal) 1.10\%A]
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0436P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0913
_refine_ls_wR_factor_obs         0.0837
_reflns_number_observed          2972
_reflns_number_total             4241
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1335.cif
_cod_data_source_block           9563
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (30
times).

'_geom_bond_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (75
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

'_geom_torsion_publ_flag' value 'NO' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (232
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0436P)^2^] 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^)+(0.0436P)^2^]
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        1213.8(6)
_cod_database_code               2004562