Tetramethyl 5,5'-[4,5-dicyano-1,2-phenylenebis(oxy)]diisophthalate chloroform monosolvate
Yang, Fei; Meng, Fanjun; Zhang, Xiaomei; Bai, Ming; Acta Crystallographica Section E 67 (2011) o1836–; doi:10.1107/S1600536811024718

data_2230874
_publ_section_title
;
 Tetramethyl 5,5'-[4,5-dicyano-1,2-phenylenebis(oxy)]diisophthalate
 chloroform monosolvate
;
_journal_coeditor_code           SU2272
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1836
_journal_paper_doi               10.1107/S1600536811024718
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H20 N2 O10, C H Cl3'
_chemical_formula_moiety         'C28 H20 N2 O10, C H Cl3'
_chemical_formula_sum            'C29 H21 Cl3 N2 O10'
_chemical_formula_weight         663.85
_chemical_name_systematic
;
Tetramethyl 5,5'-[4,5-dicyano-1,2-phenylenebis(oxy)]diisophthalate chloroform
monosolvate
;
_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                96.860(2)
_cell_angle_beta                 94.578(2)
_cell_angle_gamma                105.326(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9223(13)
_cell_length_b                   11.4374(15)
_cell_length_c                   13.9398(19)
_cell_measurement_reflns_used    1932
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.74
_cell_volume                     1504.5(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7568
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0657P)^2^+0.6098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                3557
_reflns_number_total             5257
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2272.cif
_cod_data_source_block           I
_cod_database_code               2230874
_cod_database_fobs_code          2230874