4,4'-[2,2-Methylenebis(4-chlorophenoxy)]diphthalonitrile
Çoruh, Ufuk; Işık, Şamil; Akdemir, Nesuhi; Ag̃ar, Erbil; Vázquez-López, Ezequiel M.; Erdönmez, Ahmet; Acta Crystallographica Section E 58 (2002) o953–o955; doi:10.1107/S1600536802013491

data_2201283
_publ_section_title
;
 4,4'-[2,2-Methylenebis(4-chlorophenoxy)]diphthalonitrile
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o953
_journal_page_last               o955
_journal_paper_doi               10.1107/S1600536802013491
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C29 H14 Cl2 N4 O2'
_chemical_formula_moiety         'C29 H14 Cl2 N4 O2'
_chemical_formula_sum            'C29 H14 Cl2 N4 O2'
_chemical_formula_weight         521.34
_chemical_name_systematic
;
4,4'-[2,2-methylenebis(4-chlorophenoxy)]diphthalonitrile
;
_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
_cell_angle_alpha                76.912(2)
_cell_angle_beta                 84.302(2)
_cell_angle_gamma                85.681(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3572(9)
_cell_length_b                   12.1209(13)
_cell_length_c                   12.5925(13)
_cell_measurement_reflns_used    7156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.67
_cell_volume                     1234.5(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  'PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Bruker 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7156
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        negligible
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.830
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0416P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                2451
_reflns_number_total             4969
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6171.cif
_cod_data_source_block           I
_cod_database_code               2201283
_cod_database_fobs_code          2201283