External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.
Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing; The journal of physical chemistry. A 120 (2016) 5791–5797; doi:10.1021/acs.jpca.6b03867

data_1554020
_publ_section_title
;
 External Heavy-Atom Effect via Orbital Interactions Revealed by
 Single-Crystal X-ray Diffraction.
;
_journal_issue                   29
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              5791
_journal_page_last               5797
_journal_paper_doi               10.1021/acs.jpca.6b03867
_journal_volume                  120
_journal_year                    2016
_chemical_formula_moiety         'I, C11 H12 N'
_chemical_formula_sum            'C11 H12 I N'
_chemical_formula_weight         285.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.940(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4785(5)
_cell_length_b                   17.1724(10)
_cell_length_c                   8.7420(6)
_cell_measurement_reflns_used    2019
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.0697
_cell_measurement_theta_min      3.3349
_cell_volume                     1111.92(13)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5280
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.342
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0268(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1828
_reflns_number_total             2278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp6b03867_si_015.cif
_cod_data_source_block           shelxl
_cod_database_code               1554020
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.504
_shelx_estimated_absorpt_t_min   0.428
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H8(0.06) H2(0.087) H11A(0.113) H11B(0.113) H11C(0.113)
 H10A(0.071) H10B(0.071) H1(0.07) H3(0.075) H7(0.073) H5(0.077) H6(0.079)
 Fixed X: H8(0.304) H2(1.0376) H11A(0.3763) H11B(0.5312) H11C(0.3615)
 H10A(0.4471) H10B(0.6174) H1(0.8637) H3(0.9151) H7(0.1825) H5(0.6495)
 H6(0.3528)
 Fixed Y: H8(0.1106) H2(0.1608) H11A(0.3009) H11B(0.3097) H11C(0.2586)
 H10A(0.17) H10B(0.221) H1(0.2168) H3(0.0671) H7(0.0172) H5(-0.0105) H6(-0.0433)
 Fixed Z: H8(-0.0273) H2(0.2017) H11A(-0.151) H11B(-0.0117) H11C(0.0057) H10A(-
 0.1739) H10B(-0.1903) H1(-0.0086) H3(0.3432) H7(0.1165) H5(0.3888) H6(0.3229)
;
_shelx_res_checksum              83948
_shelx_hkl_checksum              4302
_olex2_submission_special_instructions 'No special instructions were received'