2-(4-Iodophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile
Ma, Yanni; Du, Lili; Zhang, Qi; Cao, Fangjun; Zhou, Le; Acta Crystallographica Section E 67 (2011) o2072–; doi:10.1107/S1600536811019830

data_2231284
_publ_section_title
;
 2-(4-Iodophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile
;
_journal_coeditor_code           RN2087
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2072
_journal_paper_doi               10.1107/S1600536811019830
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H13 I N2'
_chemical_formula_moiety         'C16 H13 I N2'
_chemical_formula_sum            'C16 H13 I N2'
_chemical_formula_weight         360.18
_chemical_name_systematic
;
2-(4-Iodophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.157(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.347(4)
_cell_length_b                   14.832(8)
_cell_length_c                   13.149(7)
_cell_measurement_reflns_used    4624
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.75
_cell_volume                     1410.4(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10475
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.7282
_exptl_absorpt_correction_T_min  0.5319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0295P)^2^+0.8261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                2185
_reflns_number_total             2604
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2087.cif
_cod_data_source_block           I
_cod_original_cell_volume        1410.5(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231284
_cod_database_fobs_code          2231284