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_7127562
_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         'C27 H30 N4 O4, 0.24(C3 H6 O), 2(F6 P)'
_chemical_formula_sum            'C27.72 H31.44 F12 N4 O4.24 P2'
_chemical_formula_weight         778.44
_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             10-08-16
_audit_creation_method           CRYSTALS_ver_14.07
_audit_update_record
;
2020-09-17 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1114(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6850(4)
_cell_length_b                   6.87090(10)
_cell_length_c                   19.9436(3)
_cell_measurement_reflns_used    8033
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3356.58(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 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
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        26.930
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         5.111
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1590.766
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0445
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     685
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.0051799
_refine_ls_shift/su_mean         0.0002617
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.17P)^2^ + 5.86P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2568
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2568
_reflns_limit_h_max              32
_reflns_limit_h_min              0
_reflns_limit_k_max              0
_reflns_limit_k_min              -8
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                3691
_reflns_number_total             7619
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.24
_oxford_diffrn_Wilson_scale      6.38
_oxford_refine_ls_r_factor_ref   0.0976
_oxford_refine_ls_scale          0.436(2)
_oxford_reflns_number_all        4480
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 005CJS09
_cod_data_source_file            d0cc06299e2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
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_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7127562