Structure and reactivity of phosphorus-selenium heterocycles with peri-substituted naphthalene backbones
Kilian, Petr; Parveen, Sahrah; Fuller, Amy L.; Slawin, Alexandra M. Z.; Derek Woollins, J.; Dalton Transactions  (2008) 1908–1916; doi:10.1039/b718853f

data_7003703
_publ_section_title
;
 Structure and reactivity of phosphorus-selenium heterocycles with
 peri-substituted naphthalene backbones
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1908
_journal_page_last               1916
_journal_paper_doi               10.1039/b718853f
_journal_year                    2008
_chemical_formula_moiety         'C16 H20 O2 P2 Se2 '
_chemical_formula_sum            'C16 H20 O2 P2 Se2'
_chemical_formula_weight         464.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.3009(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.9079(6)
_cell_length_b                   15.0393(10)
_cell_length_c                   15.7616(11)
_cell_measurement_reflns_used    15896
_cell_measurement_temperature    125.1
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.0
_cell_volume                     1869.2(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18897
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.131
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920.00
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4274
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0434P)^2^+4.3891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                3051
_reflns_number_total             4274
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b718853f.txt
_cod_data_source_block           '_spdw21_in_P21/c'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H20 O2 P2 Se2 '
_cod_database_code               7003703