Yusuke Otomaru; Kazuhiro Okamoto; Ryo Shintani; Tamio Hayashi; Journal of Organic Chemistry 70 (2005) 2503–2508; doi:10.1021/jo047831y

data_4020089
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2503
_journal_page_last               2508
_journal_paper_doi               10.1021/jo047831y
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C40 H36 Cl2 Rh2 '
_chemical_formula_sum            'C40 H36 Cl2 Rh2'
_chemical_formula_weight         793.44
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   13.45(1)
_cell_length_b                   19.80(1)
_cell_length_c                   18.97(1)
_cell_measurement_reflns_used    47442
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5039.6(6)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9935
_diffrn_measured_fraction_theta_max 0.9935
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48537
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         5.30
_refine_diff_density_min         -3.18
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  0 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.32(7)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.122
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1298
_refine_ls_number_reflns         10449
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                10449
_reflns_number_total             11389
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C40 H36 Cl2 Rh2 '
_cod_database_code               4020089