Altering Synthetic Fragments to Tune the AIE Properties and Self-assemble Grid-like Structures of TPE-based Oxacalixarenes
Wang, Zhen; Cheng, Hong; Zhai, Tian-Long; Meng, Xianggao; Zhang, Chun; RSC Adv.  (2015) –; doi:10.1039/C5RA15214C

data_7222010
_publ_section_title
;
 Altering Synthetic Fragments to Tune the AIE Properties and Self-assemble
 Grid-like Structures of TPE-based Oxacalixarenes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA15214C
_journal_year                    2015
_chemical_formula_sum            'C72.5 H61 Cl N4 O14'
_chemical_formula_weight         1247.70
_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
_audit_update_record
;
2014-11-20 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                86.480(2)
_cell_angle_beta                 68.308(2)
_cell_angle_gamma                66.251(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4472(19)
_cell_length_b                   14.816(2)
_cell_length_c                   17.342(2)
_cell_measurement_reflns_used    5613
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      2.41
_cell_volume                     3140.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22762
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1306
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         10939
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0995P)^2^+1.6587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                7700
_reflns_number_total             10939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra15214c2.cif
_cod_data_source_block           e:\131217b\work\mo_131217b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C72.50 H61 Cl N4 O14'
_cod_database_code               7222010