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_4311425
_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            'C43 H38 In P3 Se6'
_chemical_formula_weight         1236.22
_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                 98.512(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8500(15)
_cell_length_b                   15.427(2)
_cell_length_c                   22.395(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      12.54
_cell_measurement_theta_min      5.20
_cell_volume                     4390.6(9)
_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      183(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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6039
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        9.59
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.652
_exptl_absorpt_correction_T_max  0.3821
_exptl_absorpt_correction_T_min  0.2799
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_obs          0.0473
_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^)+(0.0294P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0936
_refine_ls_wR_factor_obs         0.0789
_reflns_number_observed          3907
_reflns_number_total             5738
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic049567xsi20040402_082956_3.cif
_cod_data_source_block           Compound_2.PhMe
_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^)+(0.0294P)^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^)+(0.0294P)^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        4390.6(8)
_cod_original_formula_sum        'C43 H38 P3 Se6 In'
_cod_database_code               4311425