Tetraethyl 2,2'-(<i>p</i>-phenylenedimethylene)dimalonate
Ai-Hua Chen; Zhi-Guo Wang; Guo-Dong Yin; An-Xin Wu; Acta Crystallographica Section E 61 (2005) o3240–o3241; doi:10.1107/S1600536805028126

data_2206975
_publ_section_title
;
 Tetraethyl 2,2'-(<i>p</i>-phenylenedimethylene)dimalonate
;
_journal_coeditor_code           HG6241
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3240
_journal_page_last               o3241
_journal_paper_doi               10.1107/S1600536805028126
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H30 O8'
_chemical_formula_moiety         'C22 H30 O8'
_chemical_formula_sum            'C22 H30 O8'
_chemical_formula_weight         422.46
_chemical_name_systematic
;
Tetraethyl 2,2'-(p-phenylenedimethylene)dimalonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.069(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.461(2)
_cell_length_b                   8.3944(17)
_cell_length_c                   14.601(3)
_cell_measurement_reflns_used    1926
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      2.43
_cell_volume                     1156.7(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5515
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0663
_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^)+(0.1046P)^2^+0.3206P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1968
_reflns_number_gt                1518
_reflns_number_total             1991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6241.cif
_cod_data_source_block           I
_cod_original_cell_volume        1156.8(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206975
_cod_database_fobs_code          2206975