Tsutomu Kimura; Toshiaki Murai; Journal of Organic Chemistry 70 (2005) 952–959; doi:10.1021/jo0484979

data_4020054
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              952
_journal_page_last               959
_journal_paper_doi               10.1021/jo0484979
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C16 H19 P Se2'
_chemical_formula_sum            'C16 H19 P Se2'
_chemical_formula_weight         400.22
_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'
_cell_angle_alpha                90
_cell_angle_beta                 99.495(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.510(1)
_cell_length_b                   13.032(2)
_cell_length_c                   17.576(2)
_cell_measurement_reflns_used    3151
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1696.5(4)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9956
_diffrn_measured_fraction_theta_max 0.9956
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14228
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    4.440
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.090
_exptl_crystal_size_rad          ?
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.27
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3888
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.00000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                2112
_reflns_number_total             3888
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020054