Bis-triazolium containing macrocycles, pseudorotaxanes and interlocked structures for anion recognition
White, Nicholas G.; Lovett, Henry G.; Beer, Paul D.; RSC Advances 4 (2014) 12133–; doi:10.1039/C4RA00615A

data_7235495
_publ_section_title
;
 Bis-triazolium containing macrocycles, pseudorotaxanes and interlocked
 structures for anion recognition
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              12133
_journal_paper_doi               10.1039/C4RA00615A
_journal_volume                  4
_journal_year                    2014
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C36 H44 N6 O7, 2(Cl)'
_chemical_formula_sum            'C36 H44 Cl2 N6 O7'
_chemical_formula_weight         743.69
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 102.499(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.984(3)
_cell_length_b                   7.9218(9)
_cell_length_c                   31.212(3)
_cell_measurement_reflns_used    1188
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      73.9124
_cell_measurement_theta_min      3.3678
_cell_volume                     7962.2(14)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2011)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2011)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2011)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17300
_diffrn_reflns_theta_full        68.893
_diffrn_reflns_theta_max         74.078
_diffrn_reflns_theta_min         3.536
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_platon_squeeze_details
;
;
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9649
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.0001309
_refine_ls_shift/su_mean         0.0000150
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 3.58P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2220
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2220
_reflns_limit_h_max              39
_reflns_limit_h_min              -40
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                2919
_reflns_number_total             7825
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.30
_oxford_diffrn_Wilson_scale      1.81
_oxford_refine_ls_r_factor_ref   0.1278
_oxford_refine_ls_scale          0.792(4)
_oxford_reflns_number_all        5171
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c4ra00615a2.cif
_cod_data_source_block           triazoliummacrocycle5Cl
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        7962.3(15)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7235495