Two-dimensional bricklayer arrangements of tolans using halogen bonding interactions
Fanny Frausto; Zachary C. Smith; Terry E. Haas; Samuel W. Thomas III; Chem.Commun. 51 (2015) 8825–; doi:10.1039/C5cc02225H

data_7117159
_publ_section_title
;
 Two-dimensional bricklayer arrangements of tolans using halogen bonding
 interactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              8825
_journal_paper_doi               10.1039/C5cc02225H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C15 H8 I N'
_chemical_formula_weight         329.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-16 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.421(3)
_cell_length_b                   7.6185(14)
_cell_length_c                   17.387(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2440.1(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'omega, phi scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10033
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.937
_diffrn_reflns_theta_min         3.122
_diffrn_source                   'Mo sealed tube'
_exptl_absorpt_coefficient_mu    2.599
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.484
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0457P)^2^+24.2007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1385
_reflns_number_total             1610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc02225h2.cif
_cod_data_source_block           FF022615OF_Fddd_d
_cod_original_cell_volume        2440.1(8)
_cod_database_code               7117159
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.595
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              64460