2,6-Dichlorophenyl 4-chlorobenzoate
Abdoh, M. M. M; Srinivasa Murthy, V.; Manjunath, B. C.; Shashikanth, S.; Lokanath, N. K.; Acta Crystallographica Section E 68 (2012) o3449–; doi:10.1107/S1600536812047204

data_2236888
_publ_section_title
;
 2,6-Dichlorophenyl 4-chlorobenzoate
;
_journal_coeditor_code           HB6981
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3449
_journal_paper_doi               10.1107/S1600536812047204
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C13 H7 Cl3 O2'
_chemical_formula_sum            'C13 H7 Cl3 O2'
_chemical_formula_weight         301.54
_chemical_melting_point          371
_chemical_name_systematic
;
2,6-Dichlorophenyl 4-chlorobenzoate
;
_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                95.352(11)
_cell_angle_beta                 99.852(10)
_cell_angle_gamma                105.854(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1584(10)
_cell_length_b                   8.1183(13)
_cell_length_c                   11.5338(16)
_cell_measurement_reflns_used    2278
_cell_measurement_temperature    103
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.8
_cell_volume                     628.30(17)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8510
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0961P)^2^+0.2256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                1738
_reflns_number_total             2278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6981.cif
_cod_data_source_block           I
_cod_database_code               2236888
_cod_database_fobs_code          2236888