Dimethyl 3,3'-[(4,5-dicyano-1,2-phenylene)bis(oxy)]dibenzoate
Bai, Ming; Zhang, Yan; Zhang, Chongxi; Acta Crystallographica Section E 68 (2012) o2611–; doi:10.1107/S1600536812027432

data_2236242
_publ_section_title
;
 Dimethyl 3,3'-[(4,5-dicyano-1,2-phenylene)bis(oxy)]dibenzoate
;
_journal_coeditor_code           HB6852
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2611
_journal_paper_doi               10.1107/S1600536812027432
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H16 N2 O6'
_chemical_formula_moiety         'C24 H16 N2 O6'
_chemical_formula_sum            'C24 H16 N2 O6'
_chemical_formula_weight         428.39
_chemical_name_systematic
;
Dimethyl 3,3'-[(4,5-dicyano-1,2-phenylene)bis(oxy)]dibenzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.284(10)
_cell_angle_beta                 85.991(10)
_cell_angle_gamma                64.721(11)
_cell_formula_units_Z            2
_cell_length_a                   10.1092(11)
_cell_length_b                   10.3408(11)
_cell_length_c                   10.8190(14)
_cell_measurement_reflns_used    3269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.72
_cell_measurement_theta_min      2.06
_cell_volume                     1013.3(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6668
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         66.00
_diffrn_reflns_theta_min         4.12
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_correction_T_min  0.8823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.198
_refine_ls_extinction_coef       0.0036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.0632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                2790
_reflns_number_total             3484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6852.cif
_cod_data_source_block           I
_cod_database_code               2236242
_cod_database_fobs_code          2236242