<i>p</i>-Iodobenzaldehyde
Britton, Doyle; Young Jr, Victor G.; Acta Crystallographica Section C 53 (1997) 1359–1362; doi:10.1107/S0108270197006288

data_2006455
_publ_section_title
;
 <i>p</i>-Iodobenzaldehyde
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1359
_journal_page_last               1362
_journal_paper_doi               10.1107/S0108270197006288
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C7 H5 I O'
_chemical_formula_weight         232.01
_chemical_name_systematic
;
4-iodobenzaldehyde
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9122(6)
_cell_length_b                   13.1517(11)
_cell_length_c                   7.8098(7)
_cell_measurement_reflns_used    2948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.6
_cell_volume                     708.77(11)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'ASTRO (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_measurement_device       'Siemens SMART area-detector diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3005
_diffrn_reflns_theta_max         24.07
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        '< 1'
_exptl_absorpt_coefficient_mu    4.43
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   '\y scans (XPREP in SHELXTL; Sheldrick, 1994)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.1740(10)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.62
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.61(5)
_refine_ls_extinction_coef       0.0051(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.09
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment
'H-atom positions not refined, isotropic U's refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1927
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_obs          .025
_refine_ls_shift/esd_max         -0.015
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0425P)^2^+1.1030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0672
_refine_ls_wR_factor_obs         .0671
_reflns_number_observed          1921
_reflns_number_total             1927
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1329.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006455