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_4335456
_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         'C27 H30 F N2 P Se2'
_chemical_formula_sum            'C27 H30 F N2 P Se2'
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_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.325(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.596(5)
_cell_length_b                   15.549(6)
_cell_length_c                   15.368(7)
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_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.25
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_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0679
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
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_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192.00
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_exptl_crystal_size_mid          0.030
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_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2104 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.024(15)
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0120P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                3439
_reflns_number_total             4519
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic400612w_si_002.cif
_cod_data_source_block           HW93
_cod_original_cell_volume        2659.2(18)
_cod_database_code               4335456