4-Iodo-1<i>H</i>-pyrrole-2-carbaldehyde
Rohan A. Davis; Anthony R. Carroll; Ronald J. Quinn; Peter C. Healy; Alan R. White; Acta Crystallographica Section E 63 (2007) o4076–o4076; doi:10.1107/S1600536807044534

data_2215617
_publ_section_title
;
 4-Iodo-1<i>H</i>-pyrrole-2-carbaldehyde
;
_journal_coeditor_code           NG2326
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4076
_journal_page_last               o4076
_journal_paper_doi               10.1107/S1600536807044534
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H4 I N O'
_chemical_formula_moiety         'C5 H4 I N O'
_chemical_formula_sum            'C5 H4 I N O'
_chemical_formula_weight         220.99
_chemical_name_systematic
;
4-iodo-1H-pyrrole-2-carbaldehyde
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.245(3)
_cell_length_b                   4.726(2)
_cell_length_c                   13.531(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      12.5
_cell_volume                     654.4(4)
_computing_cell_refinement
;
MSC/AFC7 Diffractometer Control Software (Molecular Structure Corporation,
1999)
;
_computing_data_collection
;
MSC/AFC7 Diffractometer Control Software (Molecular Structure Corporation,
1999)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material
;
TEXSAN (Molecular Structure Corporation, 2001) and PLATON (Spek,
2003)
;
_computing_structure_refinement
;
TEXSAN (Molecular Structure Corporation, 2001) and SHELXL97 (Sheldrick,
1997)
;
_computing_structure_solution
'TEXSAN (Molecular Structure Corporation, 2001)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1793
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        1.82
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.793
_exptl_absorpt_correction_T_max  0.5333
_exptl_absorpt_correction_T_min  0.2501
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.691
_refine_ls_extinction_coef       0.0057(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001Fc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0254P)^2^+0.8517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                1281
_reflns_number_total             1505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2326.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215617
_cod_database_fobs_code          2215617