5-Bromo-2-hydroxybenzene-1,3-dicarbaldehyde
Duclos, Séverine; Therrien, Bruno; Ward, Thomas R.; Acta Crystallographica Section E 57 (2001) o884–o885; doi:10.1107/S1600536801013630

data_2200474
_publ_section_title
;
 5-Bromo-2-hydroxybenzene-1,3-dicarbaldehyde
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o884
_journal_page_last               o885
_journal_paper_doi               10.1107/S1600536801013630
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C8 H5 Br O3'
_chemical_formula_moiety         'C8 H5 Br O3'
_chemical_formula_sum            'C8 H5 Br O3'
_chemical_formula_weight         229.03
_chemical_name_systematic
;
5-bromo-2-hydroxybenzene-1,3-dicarbaldehyde
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5206(15)
_cell_length_b                   3.9367(8)
_cell_length_c                   25.881(5)
_cell_measurement_reflns_used    3595
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      1.58
_cell_volume                     760.8(3)
_computing_cell_refinement       'SAINT (Siemens 1994-1996)'
_computing_data_collection       'SMART (Siemens 1994-1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full .000
_diffrn_measured_fraction_theta_max .917
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method
;
\w scans, 1271 frames, 0.30\%, 10 s, detector distance
5.5 cm, detector angle 23.0\%
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1075
_diffrn_reflns_av_sigmaI/netI    .0804
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3595
_diffrn_reflns_theta_full        .50
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.359
_exptl_absorpt_correction_T_max  .807
_exptl_absorpt_correction_T_min  .528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .04
_refine_diff_density_max         .620
_refine_diff_density_min         -.773
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          .0532
_refine_ls_R_factor_gt           .0449
_refine_ls_shift/su_max          .021
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0504P)^2^+1.1160P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1223
_reflns_number_gt                1280
_reflns_number_total             1476
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6044.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200474
_cod_database_fobs_code          2200474