3-Hydroxy-2,4,6-triiodobenzaldehyde
Matos Beja, A.; Paixão, J. A.; Ramos Silva, M.; Alte da Veiga, L.; Serra, A.C; d'A Rocha Gonsalves, A. M.; Acta Crystallographica Section E 58 (2002) o774–o776; doi:10.1107/S1600536802010486

data_2201260
_publ_section_title
;
 3-Hydroxy-2,4,6-triiodobenzaldehyde
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o774
_journal_page_last               o776
_journal_paper_doi               10.1107/S1600536802010486
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C7 H3 I3 O2'
_chemical_formula_moiety         'C7 H3 I3 O2'
_chemical_formula_sum            'C7 H3 I3 O2'
_chemical_formula_weight         499.79
_chemical_name_systematic
;
3-Hydroxy-2,4,6-triiodobenzaldehyde
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.3347(7)
_cell_length_b                   13.858(3)
_cell_length_c                   17.019(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.26
_cell_measurement_theta_min      9.98
_cell_volume                     1022.3(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3402
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.131
_exptl_absorpt_correction_T_max  0.254
_exptl_absorpt_correction_T_min  0.201
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    3.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.793
_refine_ls_abs_structure_details
'Flack (1983), 1196 Friedel pairs [Please check]'
_refine_ls_abs_structure_Flack   0.05(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0663P)^2^+4.7049P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                2280
_reflns_number_total             2951
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6148.cif
_cod_data_source_block           I
_cod_database_code               2201260
_cod_database_fobs_code          2201260