Diethyl 3,3'-(<i>cis</i>-[4a]-<i>cisoid</i>-[4a,4b]-<i>cis</i>-[4b]-9,11-dimethyl-2,4,6,8-tetraoxoperhydrocyclobuta[1,2-<i>d</i>:3,4-<i>d</i>]dipyrimidine-1,5-diyl)dipropionate
Wen-Jian Tang; Qin-Hua Song; Acta Crystallographica Section E 62 (2006) o1759–o1761; doi:10.1107/S1600536806011494

data_2209038
_publ_section_title
;Diethyl
 3,3'-(<i>cis</i>-[4a]-<i>cisoid</i>-[4a,4b]-<i>cis</i>-[4b]-9,11-dimethyl-2,4,6,8-tetraoxoperhydrocyclobuta[1,2-<i>d</i>:3,4-<i>d</i>]dipyrimidine-1,5-diyl)dipropionate
;
_journal_coeditor_code           WN2014
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1759
_journal_page_last               o1761
_journal_paper_doi               10.1107/S1600536806011494
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H28 N4 O8'
_chemical_formula_moiety         'C20 H28 N4 O8'
_chemical_formula_sum            'C20 H28 N4 O8'
_chemical_formula_weight         452.46
_chemical_name_systematic
;
Diethyl 3,3'-(cis-[4a]-cisoid-[4a,4b]-cis-[4b]-9,11-dimethyl-2,4,6,8-
tetraoxoperhydrocyclobuta[1,2-d:3,4-d]dipyrimidine-1,5-diyl)dipropionate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.993(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.918(6)
_cell_length_b                   12.090(6)
_cell_length_c                   15.488(8)
_cell_measurement_reflns_used    952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.39
_cell_volume                     2258.3(19)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12464
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.902489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.5195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                2990
_reflns_number_total             4613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2014.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2258(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209038
_cod_database_fobs_code          2209038