Halogen bond effect on bundling of hydrogen bonded 2-fold helical columns
Sasaki, Toshiyuki; Hisaki, Ichiro; Tsuzuki, Seiji; Tohnai, Norimitsu; Miyata, Mikiji; CrystEngComm 14 (2012) 5749–; doi:10.1039/c2ce26081f

data_7214637
_publ_section_title
;
 Halogen bond effect on bundling of hydrogen bonded 2-fold helical columns
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5749
_journal_paper_doi               10.1039/c2ce26081f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C19 H18 I N O2 '
_chemical_formula_sum            'C19 H18 I N O2'
_chemical_formula_weight         419.26
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.96084(15)
_cell_length_b                   12.8706(2)
_cell_length_c                   22.8019(4)
_cell_measurement_reflns_used    7207
_cell_measurement_temperature    213.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.4
_cell_volume                     1749.35(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      213.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.166
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18299
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    14.449
_exptl_absorpt_correction_T_max  0.236
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.42
_refine_diff_density_min         -1.23
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1315 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.028(14)
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3189
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                2323
_reflns_number_total             3189
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ce26081f.txt
_cod_data_source_block           '_pIBA_R12NaphEthyAmChloEtha'
_cod_original_formula_sum        'C19 H18 I N O2 '
_cod_database_code               7214637