Co-Crystallization of Stereoisomers of <i>N</i>,<i>N</i>'-Bis(2-phenyl-5-hydroxymethyl-1,3-dioxan-5-yl)ethanediamide
Ross, J.-N.; Wardell, J. L.; Low, J. N.; Ferguson, G.; Acta Crystallographica Section C 52 (1996) 228–231; doi:10.1107/S0108270195014478

data_2004344
_publ_section_title
;Co-Crystallization of Stereoisomers of
 <i>N</i>,<i>N</i>'-Bis(2-phenyl-5-hydroxymethyl-1,3-dioxan-5-yl)ethanediamide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              228
_journal_page_last               231
_journal_paper_doi               10.1107/S0108270195014478
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C24 H28 N2 O8'
_chemical_formula_sum            'C24 H28 N2 O8'
_chemical_formula_weight         472.48
_chemical_name_systematic
;
1:1 mixture of N,N'-bis(trans-2-phenyl-5-hydroxymethyl-1,3-dioxan-5-
yl)ethanediamide  and  N,N'-bis(cis-2-phenyl-5-hydroxymethyl-1,3-dioxan-5-
yl)ethanediamide
;
_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                90.00
_cell_angle_beta                 95.489(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3023(9)
_cell_length_b                   6.6712(7)
_cell_length_c                   33.0305(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      10.0
_cell_volume                     2259.7(3)
_computing_cell_refinement       'SET4 and CELDIM CAD-4'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius 1992)'
_computing_data_reduction
'DATRD2 NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94; PLATON (Spek, 1995a); PLUTON (Spek 1995b)'
_computing_publication_material  'NRCVAX94; SHELXL93 and WordPerfect'
_computing_structure_refinement  'NRCVAX94; SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SOLVER NRCVAX'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3740
_diffrn_reflns_theta_max         23.9
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        'no decay, variation 0.2'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.933
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_obs          0.0423
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1075
_refine_ls_wR_factor_obs         0.0941
_reflns_number_observed          2002
_reflns_number_total             3537
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1322.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0573P)^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^)+(0.0573P)^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_H-M      'P 21/c'
_cod_database_code               2004344