Ethyl 2-(2,3,4,5,6-Pentabromophenyl)acetate
Sauer, Anne M.; Mack, Art G.; Elnagar, Hassan Y.; Fronczek, Frank R.; Acta Crystallographica Section E 66 (2010) o1994–; doi:10.1107/S1600536810025626

data_2226976
_publ_section_title
;
 Ethyl 2-(2,3,4,5,6-Pentabromophenyl)acetate
;
_journal_coeditor_code           JJ2038
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1994
_journal_paper_doi               10.1107/S1600536810025626
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H7 Br5 O2'
_chemical_formula_moiety         'C10 H7 Br5 O2'
_chemical_formula_sum            'C10 H7 Br5 O2'
_chemical_formula_weight         558.71
_chemical_name_systematic
;
Ethyl 2-(2,3,4,5,6-Pentabromophenyl)acetate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90.993(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6136(10)
_cell_length_b                   22.548(5)
_cell_length_c                   13.195(2)
_cell_measurement_reflns_used    2027
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     1372.4(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
'Nonius KappaCCD diffractometer with Oxford Cryostream'
_diffrn_measurement_method       ' \w and \f 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  0.013
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10525
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    14.626
_exptl_absorpt_correction_T_max  0.273
_exptl_absorpt_correction_T_min  0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.66
_refine_ls_abs_structure_details 'Flack (1983), 1842 Friedel pairs'
_refine_ls_abs_structure_Flack   0.467(13)
_refine_ls_extinction_coef       0.00100(7)
_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   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+2.9894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.052
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                3676
_reflns_number_total             3863
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2038.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2226976
_cod_database_fobs_code          2226976