Bridge-Disubstituted Calix[4]arenes in the Rare 1,2-Alternate Conformation: Control of the Inclusion Behavior Depending on the Bridge Substituents
Fischer, Conrad; Bombicz, Petra; Seichter, Wilhelm; Katzsch, Felix; Weber, Edwin; Crystal Growth & Design 12 (2012) 2445–; doi:10.1021/cg3000735

data_4510858
_publ_section_title
;
 Bridge-Disubstituted Calix[4]arenes in the Rare 1,2-Alternate
 Conformation: Control of the Inclusion Behavior Depending on the Bridge
 Substituents
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2445
_journal_paper_doi               10.1021/cg3000735
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C50 H68 O4, 4(C2 H3 N)'
_chemical_formula_sum            'C58 H80 N4 O4'
_chemical_formula_weight         897.26
_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                103.770(2)
_cell_angle_beta                 92.730(2)
_cell_angle_gamma                106.487(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8931(3)
_cell_length_b                   10.4773(3)
_cell_length_c                   14.1530(4)
_cell_measurement_reflns_used    8578
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      2.78
_cell_volume                     1355.77(7)
_computing_cell_refinement       'SAINT-NT (Sheldrick, 2008)'
_computing_data_collection       'Kappa APEX 2 (Bruker-AXS)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21222
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0597
_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^)+(0.1139P)^2^+0.8039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2169
_reflns_number_gt                4083
_reflns_number_total             5329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1aNEW.cif
_cod_data_source_block           guish_34_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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        1355.76(7)
_cod_database_code               4510858