Diethyl <i>trans</i>-1,2-dicyanoethene-1,2-dicarboxylate at <i>ca</i> 150K
Bruce, Michael I.; Kramarczuk Kathy A.; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section E 60 (2004) o716–o717; doi:10.1107/S1600536804007500

data_2203609
_publ_section_title
;
 Diethyl <i>trans</i>-1,2-dicyanoethene-1,2-dicarboxylate at <i>ca</i>
 150K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o716
_journal_page_last               o717
_journal_paper_doi               10.1107/S1600536804007500
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H10 N2 O4'
_chemical_formula_moiety         'C10 H10 N2 O4'
_chemical_formula_sum            'C10 H10 N2 O4'
_chemical_formula_weight         222.2
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.
_cell_angle_beta                 111.161(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.503(7)
_cell_length_b                   4.436(3)
_cell_length_c                   12.571(8)
_cell_measurement_reflns_used    1359
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.8
_cell_volume                     546.2(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'Xtal3.5 CIFIO'
_computing_structure_refinement  'Xtal3.5 CRYLSQ'
_computing_structure_solution    'Xtal3.5 (Hall et al., 1995)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max .93
_diffrn_measurement_device_type
;
Bruker SMART CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .043
_diffrn_reflns_av_sigmaI/netI    .079
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4840
_diffrn_reflns_theta_full        27.6
_diffrn_reflns_theta_max         28.5
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .106
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             232
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .03
_refine_diff_density_max         .434
_refine_diff_density_min         -.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1281
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          .085
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F^2^) + 1.2F^2^ +.0005F^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .142
_refine_ls_wR_factor_ref         .142
_reflns_number_gt                913
_reflns_number_total             1281
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            hg6030.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203609
_cod_database_fobs_code          2203609