Two 2 : 3 copillar[5]arene constitutional isomers: syntheses, crystal structures and host-guest complexation of their derivatives with dicarboxylic acid sodium salts in water
Peifa Wei; Xuzhou Yan; Jinying Li; Yingjie Ma; Feihe Huang; Chemical communications (Cambridge, England) 49 (2013) 1070–1072; doi:10.1039/c2cc38355a

data_7108819
_publ_section_title
;
 Two 2 : 3 copillar[5]arene constitutional isomers: syntheses, crystal
 structures and host-guest complexation of their derivatives with
 dicarboxylic acid sodium salts in water
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1070
_journal_page_last               1072
_journal_paper_doi               10.1039/c2cc38355a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C57 H70 Br4 O10'
_chemical_formula_sum            'C57 H70 Br4 O10'
_chemical_formula_weight         1234.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.725(6)
_cell_angle_beta                 79.801(7)
_cell_angle_gamma                89.345(6)
_cell_formula_units_Z            2
_cell_length_a                   11.9824(10)
_cell_length_b                   15.2216(9)
_cell_length_c                   16.9837(12)
_cell_measurement_reflns_used    7025
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      67.4348
_cell_measurement_theta_min      3.5892
_cell_volume                     2989.0(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19334
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    3.708
_exptl_absorpt_correction_T_max  0.4233
_exptl_absorpt_correction_T_min  0.3569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
;
_refine_diff_density_max         2.700
_refine_diff_density_min         -1.745
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0.0026(6)
_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   1.630
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10133
_refine_ls_number_restraints     1208
_refine_ls_restrained_S_all      1.616
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.1494
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3923
_refine_ls_wR_factor_ref         0.4189
_reflns_number_gt                7644
_reflns_number_total             10133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc38355a.txt
_cod_data_source_block           111221_wpf_062_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7108819