Imidazolium-based catenane host for bromide recognition in aqueous media.
Serpell, Christopher J.; Park, Ah Young; Robinson, Carol V.; Beer, Paul D.; Chemical communications (Cambridge, England) 57 (2021) 101–104; doi:10.1039/d0cc06299e

data_7127561
_publ_section_title
;
 Imidazolium-based catenane host for bromide recognition in aqueous media.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              101
_journal_page_last               104
_journal_paper_doi               10.1039/d0cc06299e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C29 H34 N4 O4, F6 P, Cl'
_chemical_formula_sum            'C29 H34 Cl F6 N4 O4 P'
_chemical_formula_weight         683.02
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-02-16
_audit_creation_method           CRYSTALS_ver_12.86
_audit_update_record
;
2020-09-17 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.599(5)
_cell_angle_gamma                90
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_cell_length_c                   17.1145(16)
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_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      150
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_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0994
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_refine_ls_shift/su_max          0.000099
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_l_min              -20
_reflns_number_gt                3212
_reflns_number_total             5220
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.01
_oxford_diffrn_Wilson_scale      4.48
_oxford_refine_ls_r_factor_ref   0.0987
_oxford_refine_ls_scale          0.5069(13)
_oxford_reflns_number_all        4168
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 001CJS09
_cod_data_source_file            d0cc06299e2.cif
_cod_data_source_block           4PF6Cl
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127560--7127562.cif.
;
_cod_original_cell_volume        3133.1(5)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7127561