6-Iodo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
Ishikawa, Yoshinobu; Acta Crystallographica Section E 70 (2014) o744–; doi:10.1107/S1600536814012471

data_2239636
_publ_section_title
;
 6-Iodo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o744
_journal_paper_doi               10.1107/S1600536814012471
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H5 I O3'
_chemical_formula_moiety         'C10 H5 I O3'
_chemical_formula_sum            'C10 H5 I O3'
_chemical_formula_weight         300.05
_chemical_name_systematic
;
6-Iodo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_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
_cell_angle_alpha                79.03(3)
_cell_angle_beta                 86.45(3)
_cell_angle_gamma                76.00(3)
_cell_formula_units_Z            2
_cell_length_a                   6.5741(17)
_cell_length_b                   6.798(3)
_cell_length_c                   10.437(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.01
_cell_measurement_theta_min      15.06
_cell_volume                     444.3(3)
_computing_cell_refinement
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_data_collection
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_data_reduction
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2519
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        -1.749
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.578
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             284.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.550
_refine_diff_density_min         -3.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2050
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.5762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                1989
_reflns_number_total             2050
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk5319sup1.cif
_cod_data_source_block           I
_cod_database_code               2239636
_cod_database_fobs_code          2239636