4-Iodoquinoline
Singh, Latika; Mobin, Shaikh M.; Talwar, Satya S.; Acta Crystallographica Section C 64 (2008) o316–o318; doi:10.1107/S0108270108011682

data_2016642
_publ_section_title
;
 4-Iodoquinoline
;
_journal_coeditor_code           HJ3071
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o316
_journal_page_last               o318
_journal_paper_doi               10.1107/S0108270108011682
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C9 H6 I N'
_chemical_formula_moiety         'C9 H6 I N'
_chemical_formula_sum            'C9 H6 I N'
_chemical_formula_weight         255.05
_chemical_name_systematic
;
4-Iodoquinoline
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.484(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1973(17)
_cell_length_b                   4.3526(4)
_cell_length_c                   14.9151(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.1500
_cell_measurement_theta_min      9.9000
_cell_volume                     832.01(16)
_computing_cell_refinement       'ARGUS (Enraf--Nonius, 1977)'
_computing_data_collection       'ARGUS (Enraf--Nonius, 1977)'
_computing_data_reduction        'MAXUS (Enraf--Nonius, 1977)'
_computing_molecular_graphics
;
PLUTO (Motherwell & Clegg, 1978) and ORTEPII (Johnson, 1976)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_diffrn_measurement_method       \w/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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1528
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        <3%
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.777
_exptl_absorpt_correction_T_max  0.3970
_exptl_absorpt_correction_T_min  0.3515
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.082
_refine_ls_extinction_coef       0.0159(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                1267
_reflns_number_total             1465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3071.cif
_cod_data_source_block           I
_cod_original_cell_volume        832.01(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016642
_cod_database_fobs_code          2016642