Synthesis, crystal structure and remote allosteric binding properties of cone thiacalix[4]pseudocrown receptors bearing anthraquinone function and different arms
Lv, Xue-Xin; Wang, Qian; Zhang, Li-Jing; Liu, Ling-Ling; Zhao, Mei; Guo, Dian-Shun; RSC Adv. 7 (2017) 35528–; doi:10.1039/C7RA06083A

data_7228695
_publ_section_title
;
 Synthesis, crystal structure and remote allosteric binding properties of
 cone thiacalix[4]pseudocrown receptors bearing anthraquinone function and
 different arms
;
_journal_issue                   56
_journal_name_full               'RSC Adv.'
_journal_page_first              35528
_journal_paper_doi               10.1039/C7RA06083A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C71 H78 N6 O13 S4'
_chemical_formula_weight         1351.63
_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
;
2012-01-17 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                66.767(3)
_cell_angle_beta                 81.148(4)
_cell_angle_gamma                80.089(4)
_cell_formula_units_Z            2
_cell_length_a                   15.083(4)
_cell_length_b                   15.371(4)
_cell_length_c                   16.395(4)
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.833
_cell_measurement_theta_min      2.334
_cell_volume                     3425.1(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17948
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         12489
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0785P)^2^+0.7224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                7668
_reflns_number_total             12489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra06083a2.cif
_cod_data_source_block           91028cm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3425.3(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228695