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

data_4020052
_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         'C12 H16 Cl P Se'
_chemical_formula_sum            'C12 H16 Cl P Se'
_chemical_formula_weight         305.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.094(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.605(4)
_cell_length_b                   12.504(5)
_cell_length_c                   12.317(5)
_cell_measurement_reflns_used    3742
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     1339.7(10)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9870
_diffrn_measured_fraction_theta_max 0.9870
_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  0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10851
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    3.089
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.290
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.70
_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   1.065
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3038
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                2414
_reflns_number_total             3038
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020052