(1<i>S</i>,2<i>S</i>)-(+)-1,2-Bis[(dicyclohexyl)phosphinomethyl]cyclopentane.2CS~2~ and (±)-1,2-Bis(dicyclohexylphosphinomethyl)cyclopentane
Tani, K.; Onouchi, J.; Yamagata, T.; Kataoka, Y.; Acta Crystallographica Section C 51 (1995) 2073–2076; doi:10.1107/S0108270195004033

data_2003976
_publ_section_title
;(1<i>S</i>,2<i>S</i>)-(+)-1,2-Bis[(dicyclohexyl)phosphinomethyl]cyclopentane.2CS~2~
 and (+-)-1,2-Bis(dicyclohexylphosphinomethyl)cyclopentane
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2073
_journal_page_last               2076
_journal_paper_doi               10.1107/S0108270195004033
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'crystallization from CS~2~-ethanol'
_chemical_formula_moiety         'C31 H56 P2 , 2C S2'
_chemical_formula_sum            'C33 H56 P2 S4'
_chemical_formula_weight         643.02
_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'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 107.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.000(3)
_cell_length_b                   25.705(6)
_cell_length_c                   7.323(2)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      20.0
_cell_volume                     1791.9(9)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6268
_diffrn_reflns_theta_max         63.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.40
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type
'empirical, \y scan (North, Philips & Mathews,1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      1.205(1)
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.771
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     519
_refine_ls_number_reflns         4941
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.0019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          4941
_reflns_number_total             5789
_reflns_observed_criterion       Fo>2\s(Fo)
_cod_data_source_file            as1173.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1791.9(8)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003976