Halogen bonded analogues of deep cavity cavitands
N. Kodiah Beyeh; Mario Cetina; Kari Rissanen; Chem.Commun. 50 (2014) 1959–; doi:10.1039/c3cc49010f

data_7111961
_publ_section_title
;
 Halogen bonded analogues of deep cavity cavitands
;
_journal_name_full               Chem.Commun.
_journal_page_first              1959
_journal_paper_doi               10.1039/c3cc49010f
_journal_volume                  50
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C72 H88 N4 O8, 3 (C Br Cl3), 4(Br)'
_chemical_formula_sum            'C75 H88 Br7 Cl9 N4 O8'
_chemical_formula_weight         2051.91
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-07-31T19:33:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 128.814(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.3897(13)
_cell_length_b                   13.9188(3)
_cell_length_c                   27.2095(12)
_cell_measurement_reflns_used    8924
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      75.954
_cell_measurement_theta_min      3.854
_cell_volume                     8672.8(10)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies, 2013'
_computing_data_collection       'CrysAlisPro, Agilent Technologies, 2013'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies, 2013'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13872
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.995
_diffrn_reflns_theta_min         3.480
_exptl_absorpt_coefficient_mu    6.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.585
_refine_diff_density_min         -2.035
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7651
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+72.8678P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                6898
_reflns_number_total             7651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc49010f.txt
_cod_data_source_block           6_7_3
_cod_original_cell_volume        8672.8(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7111961