Influence of hydrophobic residues on the binding of CB[7] toward diammonium ions of common ammoniumammonium distance.
Cao, Liping; Škalamera, Đani; Zavalij, Peter Y.; Hostaš, Jiří; Hobza, Pavel; Mlinarić-Majerski, Kata; Glaser, Robert; Isaacs, Lyle; Organic & biomolecular chemistry 13 (2015) 6249–6254; doi:10.1039/c5ob00784d

data_7154490
_publ_section_title
;
 Influence of hydrophobic residues on the binding of CB[7] toward
 diammonium ions of common ammoniumammonium distance.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6249
_journal_page_last               6254
_journal_paper_doi               10.1039/c5ob00784d
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety
'C42 H42 N28 O14, C14 H30 N2, 2(I), 15.5(H2 O)'
_chemical_formula_sum            'C56 H103 I2 N30 O29.5'
_chemical_formula_weight         1923.60
_chemical_name_common            CB7
_chemical_name_systematic
;
CB7
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2012 & ZCIF'
_audit_update_record
;
2015-03-31 deposited with the CCDC.
2015-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.7902(19)
_cell_length_b                   30.832(2)
_cell_length_c                   43.420(3)
_cell_measurement_reflns_used    123523
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.3
_cell_volume                     31849(4)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  'Apex2, SHELXL-2012'
_computing_structure_refinement  'ShelXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0130158
_diffrn_orient_matrix_UB_12      -0.0046513
_diffrn_orient_matrix_UB_13      0.0216463
_diffrn_orient_matrix_UB_21      -0.0333505
_diffrn_orient_matrix_UB_22      -0.0163864
_diffrn_orient_matrix_UB_23      -0.0077963
_diffrn_orient_matrix_UB_31      0.0220176
_diffrn_orient_matrix_UB_32      -0.0275974
_diffrn_orient_matrix_UB_33      0.0009815
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            387513
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.774
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             15866
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2620
_refine_ls_number_reflns         36544
_refine_ls_number_restraints     2546
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+60.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30006
_reflns_number_total             36544
_reflns_threshold_expression     'I > 2\s(I)'
_iucr_refine_instructions_details 'Available on request'
_cod_data_source_file            c5ob00784d2.cif
_cod_data_source_block           2547
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

 Adding full bibliography for 7154490--7154491.cif.
;
_cod_original_cell_volume        31848(4)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7154490
_shelx_estimated_absorpt_t_min   0.645
_shelx_estimated_absorpt_t_max   0.752
_iucr_refine_reflections_details 'Available on request'