2,4-Dibromo-5-hydroxybenzaldehyde
Matos Beja, A.; Paixão, J. A.; Ramos Silva, M.; Alte da Veiga, L.; d Rocha Gonsalves, A. M.; Pereira, M. M.; Serra, A. C.; Acta Crystallographica Section C 53 (1997) 494–496; doi:10.1107/S0108270196015296

data_2006078
_publ_section_title
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 2,4-Dibromo-5-hydroxybenzaldehyde
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              494
_journal_page_last               496
_journal_paper_doi               10.1107/S0108270196015296
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C7 H4 Br2 O2'
_chemical_formula_structural     'C7 H4 Br2 O2'
_chemical_formula_sum            'C7 H4 Br2 O2'
_chemical_formula_weight         279.92
_chemical_melting_point          411.0(10)
_chemical_name_systematic
;
2,4-dibromo-5-hydroxybenzaldehyde
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.20(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9851(5)
_cell_length_b                   16.547(3)
_cell_length_c                   11.841(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.62
_cell_measurement_theta_min      8.33
_cell_volume                     779.6(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'ORTEPII (Jonhson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       'profile data from \w-2\q'
_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  0.0858
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5148
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.337
_exptl_absorpt_correction_T_max  0.356
_exptl_absorpt_correction_T_min  0.237
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .479
_refine_diff_density_min         -.920
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.018
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.018
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_obs          0.0279
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.023P)^2^+0.4639P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0681
_refine_ls_wR_factor_obs         0.0507
_reflns_number_observed          1031
_reflns_number_total             1800
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1276.cif
_cod_data_source_block           acs
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.023P)^2^+0.4639P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.023P)^2^+0.4639P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006078
_cod_database_fobs_code          2006078