<i>trans</i>-(<i>R</i>,<i>R</i>)-2,2'-(Cyclopenta-1,2-diyl)diphenyl Bis[(<i>R</i>)-<i>O</i>-methylmandelate]
Lynch, Vincent M.; Apodaca, Richard; Whitesell, James K.; Chou, Ming I.; Acta Crystallographica Section C 54 (1998) IUC9800052–; doi:10.1107/S0108270198099296

data_2007753
_publ_section_title
;
 <i>trans</i>-(<i>R</i>,<i>R</i>)-2,2'-(Cyclopenta-1,2-diyl)diphenyl
 Bis[(<i>R</i>)-<i>O</i>-methylmandelate]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800052
_journal_paper_doi               10.1107/S0108270198099296
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C35 H34 O6'
_chemical_formula_weight         550.62
_chemical_name_systematic
;
(R,R)-trans-1,2-Bis(2-hydroxyphenyl)cyclopentane,bis(R)-O-methylmandelic
acid ester
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2320(10)
_cell_length_b                   7.2940(10)
_cell_length_c                   23.241(2)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.6
_cell_volume                     2908.8(5)
_computing_cell_refinement       'XSCANS v2.10b, Siemens (1994)'
_computing_data_collection       'XSCANS v2.10b, Siemens (1994)'
_computing_data_reduction        'XSCANS v2.10b, Siemens (1994)'
_computing_molecular_graphics    'XP SHELXTL/PC, Sheldrick (1994)'
_computing_structure_refinement  'XL SHELXTL/PC, Sheldrick (1994)'
_computing_structure_solution    'XS SHELXTL/PC, Sheldrick (1994)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7811
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        'less than 1'
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2.0(17)
_refine_ls_extinction_coef       0.0153(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         7032
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.00
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.105
_refine_ls_wR_factor_obs         0.0856
_reflns_number_observed          4357
_reflns_number_total             7034
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qa0050.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.0000P] 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^)+(0.0378P)^2^+0.0000P] 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               2007753