(2-Acetoxy-3,5-dibromophenyl)methylene diacetate
Li, Zhen-Huan; Guo, Ming-Lin; Acta Crystallographica Section E 63 (2007) o1971–o1972; doi:10.1107/S1600536807012822

data_2212818
_publ_section_title
;
 (2-Acetoxy-3,5-dibromophenyl)methylene diacetate
;
_journal_coeditor_code           CI2306
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1971
_journal_page_last               o1972
_journal_paper_doi               10.1107/S1600536807012822
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H12 Br2 O6'
_chemical_formula_moiety         'C13 H12 Br2 O6'
_chemical_formula_sum            'C13 H12 Br2 O6'
_chemical_formula_weight         424.03
_chemical_name_systematic
;
(2-Acetoxy-3,5-dibromophenyl)methylene diacetate
;
_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                63.099(3)
_cell_angle_beta                 70.287(2)
_cell_angle_gamma                77.467(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4489(16)
_cell_length_b                   9.9453(18)
_cell_length_c                   10.3242(18)
_cell_measurement_reflns_used    1810
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.30
_cell_volume                     812.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4228
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.012
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2839
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0468P)^2^+0.2022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                2166
_reflns_number_total             2839
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2306.cif
_cod_data_source_block           I
_cod_database_code               2212818
_cod_database_fobs_code          2212818