An induced-fit process through mechanical pivoting of aromatic walls in host-guest chemistry of calix[6]arene aza-cryptands.
Brugnara, Andrea; Fusaro, Luca; Luhmer, Michel; Prangé, Thierry; Colasson, Benoit; Reinaud, Olivia; Organic & biomolecular chemistry 12 (2014) 2754–2760; doi:10.1039/c4ob00304g

data_7153708
_publ_section_title
;
 An induced-fit process through mechanical pivoting of aromatic walls in
 host-guest chemistry of calix[6]arene aza-cryptands.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2754
_journal_page_last               2760
_journal_paper_doi               10.1039/c4ob00304g
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C74.05 H69.11 N11 O25.68'
_chemical_formula_weight         1524.08
_chemical_name_common
;
para hexa nitro calix[6]arene TMPA, acetone solvate
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.52(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.502(1)
_cell_length_b                   13.181(1)
_cell_length_c                   40.203(1)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    100(2)
_cell_volume                     8161.6(12)
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.718
_diffrn_measured_fraction_theta_max 0.718
_diffrn_measurement_device_type  'Quantum CCD Detector'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'Beam line BM30A'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.98200
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0038
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8227
_diffrn_reflns_theta_full        32.17
_diffrn_reflns_theta_max         32.17
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3183.6
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         8227
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.188
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0982P)^2^+26.4280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2222
_reflns_number_gt                8179
_reflns_number_total             8227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob00304g2.cif
_cod_data_source_block           nitrocalix
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0982P)^2^+26.4280P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0982P)^2^+26.4280P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8161.7(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7153708