Evaluation of Hydrogen-Bond Acceptors for Redox-Switchable Resorcin[4]arene Cavitands.
Pochorovski, Igor; Milić, Jovana; Kolarski, Dušan; Gropp, Cornelius; Schweizer, W. Bernd; Diederich, François; Journal of the American Chemical Society 136 (2014) 3852–3858; doi:10.1021/ja411429b

data_4121416
_publ_section_title
;
 Evaluation of Hydrogen-Bond Acceptors for Redox-Switchable
 Resorcin[4]arene Cavitands.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3852
_journal_page_last               3858
_journal_paper_doi               10.1021/ja411429b
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C H2 Cl2, C108 H92 N8 O12, 2(C2 H3 N)'
_chemical_formula_sum            'C113 H100 Cl2 N10 O12'
_chemical_formula_weight         1860.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.350(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.289(4)
_cell_length_b                   31.753(8)
_cell_length_c                   19.041(4)
_cell_measurement_reflns_used    3464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.02
_cell_measurement_theta_min      5.50
_cell_volume                     10841(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Platon, Ortep'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
'OLEX2 (Dolomanov, 2009), SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'Incoatec I\mS microfocus X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1283
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8136
_diffrn_reflns_theta_full        45.10
_diffrn_reflns_theta_max         45.10
_diffrn_reflns_theta_min         5.18
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.8354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         8136
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.996
_refine_ls_R_factor_all          0.2317
_refine_ls_R_factor_gt           0.1655
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3629
_refine_ls_wR_factor_ref         0.3819
_reflns_number_gt                4552
_reflns_number_total             8136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja411429b_si_003.cif
_cod_data_source_block           cu_d011413_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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_original_cell_volume        10842(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4121416