Chiral Bisphosphanes. IV. Tetraisopropyl 2,2'-[(1<i>R</i>,2<i>R</i>)-Cyclopentane-1,2-diyl]bis[(4<i>S</i>,5<i>S</i>)-1,3,2-dioxaphospholane-4,5-dicarboxylate]
Dahlenburg, Lutz; Kaunert, Anja; Acta Crystallographica Section C 54 (1998) 1016–1017; doi:10.1107/S010827019800119X

data_2007486
_publ_section_title
;Chiral Bisphosphanes. IV. Tetraisopropyl
 2,2'-[(1<i>R</i>,2<i>R</i>)-Cyclopentane-1,2-diyl]bis[(4<i>S</i>,5<i>S</i>)-1,3,2-dioxaphospholane-4,5-dicarboxylate]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1016
_journal_page_last               1017
_journal_paper_doi               10.1107/S010827019800119X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C25 H40 O12 P2'
_chemical_formula_sum            'C25 H40 O12 P2'
_chemical_formula_weight         594.51
_chemical_name_systematic
;
 (1R,2R)-Cyclopentane-1,2-diyl-bis[(4'S,5'S)-4',5'-diisopropoxycarbonyl-
 1'3',2'-dioxaphospholane]
;
_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                90.00
_cell_angle_beta                 116.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.680(3)
_cell_length_b                   17.611(4)
_cell_length_c                   10.076(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      9
_cell_volume                     1531.0(7)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1995)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10736
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.455
_refine_ls_abs_structure_details
;
Flack (1983) parameter = 0.01(9); 2601 Friedel-related reflections used
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          -0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1105P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1414
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                4985
_reflns_number_total             5391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1170.cif
_cod_data_source_block           sk1170
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w = 1/[\s^2^(Fo^2^)+(0.1105P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1105P)^2^] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2007486