Coordination Chemistry of Diselenophosphinate Complexes: The X-ray Single-Crystal Structures of [K(Se2PPh2)(THF)2]2 and [In(Se2PPh2)3].L (L = THF, PhMe)
Robert P. Davies; Claire V. Francis; Andrew P. S. Jurd; M. Giovanna Martinelli; Andrew J. P. White; David J. Williams; Inorganic Chemistry 43 (2004) 4802–4804; doi:10.1021/ic049567x

data_4311424
_publ_section_title
;
 Coordination Chemistry of Diselenophosphinate Complexes: The X-ray
 Single-Crystal Structures of [K(Se2PPh2)(THF)2]2 and [In(Se2PPh2)3].L (L
 = THF, PhMe)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4802
_journal_page_last               4804
_journal_paper_doi               10.1021/ic049567x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C40 H38 In O P3 Se6'
_chemical_formula_weight         1216.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.606(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1962(10)
_cell_length_b                   15.2780(15)
_cell_length_c                   21.780(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      5.06
_cell_volume                     4376.9(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_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      293(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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8020
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        11.19
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.669
_exptl_absorpt_correction_T_max  0.1316
_exptl_absorpt_correction_T_min  0.0711
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_obs          0.0546
_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^)+(0.0416P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1253
_refine_ls_wR_factor_obs         0.0992
_reflns_number_observed          4539
_reflns_number_total             7666
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic049567xsi20040402_082956_2.cif
_cod_data_source_block           Compound_2.THF
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0000P] 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^)+(0.0416P)^2^+0.0000P] 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        4376.9(7)
_cod_original_formula_sum        'C40 H38 O P3 Se6 In'
_cod_database_code               4311424