Cation-induced molecular motion of spring-like [2]catenanes
Leontiev, Alexandre V.; Serpell, Christopher J.; White, Nicholas G.; Beer, Paul D.; Chemical Science 2 (2011) 922–; doi:10.1039/c1sc00034a

data_1515556
_publ_section_title
;
 Cation-induced molecular motion of spring-like [2]catenanes
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              922
_journal_paper_doi               10.1039/c1sc00034a
_journal_volume                  2
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C64 H64 N2 O12, C32 H38 N3 O8, Cl'
_chemical_formula_sum            'C96 H102 Cl N5 O20'
_chemical_formula_weight         1681.35
_space_group_IT_number           1
_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
_audit_creation_date             10-10-08
_audit_creation_method           CRYSTALS_ver_14.07
_cell_angle_alpha                73.30(2)
_cell_angle_beta                 82.60(3)
_cell_angle_gamma                79.77(3)
_cell_formula_units_Z            2
_cell_length_a                   11.009(7)
_cell_length_b                   17.213(10)
_cell_length_c                   25.060(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      32
_cell_measurement_theta_min      1
_cell_volume                     4461(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2009)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2009)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2009)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Si(1 1 1) double-crystal monochromator'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.111
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            56767
_diffrn_reflns_theta_full        25.310
_diffrn_reflns_theta_max         32.870
_diffrn_reflns_theta_min         1.249
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 1997--2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.71
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.47(17)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0058
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2199
_refine_ls_number_reflns         16351
_refine_ls_number_restraints     2843
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.1200
_refine_ls_shift/su_max          0.0015008
_refine_ls_shift/su_mean         0.0000925
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.18P)^2^ +18.40P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3295
_refine_ls_wR_factor_gt          0.3229
_refine_ls_wR_factor_ref         0.3295
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              20
_reflns_limit_k_min              -25
_reflns_limit_l_max              35
_reflns_limit_l_min              -37
_reflns_number_gt                14671
_reflns_number_total             40992
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.11
_oxford_diffrn_Wilson_scale      16.42
_oxford_refine_ls_r_factor_ref   0.1273
_oxford_refine_ls_scale          0.4287(12)
_oxford_reflns_number_all        16351
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 016CJS10
_cod_data_source_file            c1sc00034a.txt
_cod_data_source_block           4Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C96 H102 Cl1 N5 O20'
_cod_database_code               1515556