1,3-Phenylene bis{3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate}
Peng, Hao; He, Hongwu; Acta Crystallographica Section E 68 (2012) o2437–; doi:10.1107/S1600536812030826

data_2235731
_publ_section_title
;
 1,3-Phenylene bis{3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate}
;
_journal_coeditor_code           BG2468
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2437
_journal_paper_doi               10.1107/S1600536812030826
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C34 H18 Cl2 F6 O6'
_chemical_formula_moiety         'C34 H18 Cl2 F6 O6'
_chemical_formula_sum            'C34 H18 Cl2 F6 O6'
_chemical_formula_weight         707.38
_chemical_name_systematic
;
1,3-Phenylene bis{3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate}
;
_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                92.986(2)
_cell_angle_beta                 98.485(3)
_cell_angle_gamma                92.611(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7175(11)
_cell_length_b                   8.7399(12)
_cell_length_c                   23.973(3)
_cell_measurement_reflns_used    2828
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.34
_cell_volume                     1594.8(4)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13550
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         5564
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0791
_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^)+(0.1540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2254
_refine_ls_wR_factor_ref         0.2565
_reflns_number_gt                3199
_reflns_number_total             5564
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2468.cif
_cod_data_source_block           I
_cod_database_code               2235731
_cod_database_fobs_code          2235731