Fluorinated Phosphorus-Selenium Heteroatom Compounds: Phenylphosphonofluorodiselenoic Salts, Adducts, and Esters
Guoxiong Hua; Junyi Du; Alexandra M. Z. Slawin; J. Derek Woollins; Inorganic Chemistry 52 (2013) 8214–8217; doi:10.1021/ic400612w

data_4335455
_publ_section_title
;
 Fluorinated Phosphorus-Selenium Heteroatom Compounds:
 Phenylphosphonofluorodiselenoic Salts, Adducts, and Esters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8214
_journal_page_last               8217
_journal_paper_doi               10.1021/ic400612w
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C30 H25 F P2 Se2'
_chemical_formula_sum            'C30 H25 F P2 Se2'
_chemical_formula_weight         624.39
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_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.67(4)
_cell_angle_beta                 105.41(3)
_cell_angle_gamma                97.26(2)
_cell_formula_units_Z            2
_cell_length_a                   9.457(6)
_cell_length_b                   11.618(7)
_cell_length_c                   14.142(7)
_cell_measurement_reflns_used    3498
_cell_measurement_temperature    125
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      1.65
_cell_volume                     1347.7(15)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r6'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r6 (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r6'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.888
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       chip
_exptl_crystal_F_000             624.00
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.790
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     316
_refine_ls_number_reflns         8620
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                5416
_reflns_number_total             8620
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic400612w_si_001.cif
_cod_data_source_block           HW91-1-A
_cod_original_cell_volume        1347.5(14)
_cod_database_code               4335455