Crystal structure of bis(5-bromo-2-hydroxyphenyl)ethanedione, C~14~H~8~Br~2~O~4~
Staples, Richard J.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 267–268; doi:

data_8102147
_publ_section_title
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Crystal structure of bis(5-bromo-2-hydroxyphenyl)ethanedione, C~14~H~8~Br~2~O~4~
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              267
_journal_page_last               268
_journal_volume                  222
_journal_year                    2007
_chemical_compound_source        Sigma
_chemical_formula_moiety         'C14 H8 Br2 O4'
_chemical_formula_sum            'C14 H8 Br2 O4'
_chemical_formula_weight         400.02
_chemical_name_common            5,5'-dibromosalicil
_chemical_name_systematic        bis(5-bromo-2-hydroxyphenyl)ethanedione
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.882(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.941(12)
_cell_length_b                   4.320(2)
_cell_length_c                   23.173(11)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      3.22
_cell_volume                     2629(2)
_computing_cell_refinement       'SMART [6](BRUKER, V5.625, 2001)'
_computing_data_collection       'ASTRO (BRUKER, V5.007, 1997)'
_computing_data_reduction        'SAINT [7](BRUKER, V6.22, 2001)'
_computing_molecular_graphics    'SHELXTL [10](BRUKER, 2006, V6.14)'
_computing_publication_material  'XCIF [10](Sheldrick & BRUKER, 2001,V6.12)'
_computing_structure_refinement  'SHELXL-97 [9](Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [8](Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'omega, 0.3 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11017
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.55
_diffrn_source                   'normal-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.175
_exptl_absorpt_correction_T_max  0.7903
_exptl_absorpt_correction_T_min  0.2588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_recrystallization_method 'SLow evaporation from DMF'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0483P)^2^+1.0725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                2556
_reflns_number_total             3154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2039.cff
_cod_data_source_block           hu30
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102147