Binding of chemical warfare agent simulants as guests in a coordination cage: contributions to binding and a fluorescence-based response.
Taylor, Christopher G. P.; Piper, Jerico R.; Ward, Michael D.; Chemical communications (Cambridge, England) 52 (2016) 6225–6228; doi:10.1039/c6cc02021f

data_7124616
_publ_section_title
;
 Binding of chemical warfare agent simulants as guests in a coordination
 cage: contributions to binding and a fluorescence-based response.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6225
_journal_page_last               6228
_journal_paper_doi               10.1039/c6cc02021f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'12(C28 H22 N6) Co8, 16(B F4), C6 H15 O3 P, H2 O'
_chemical_formula_sum            'C342 H280 B16 Co8 F64 N72 O3.5 P'
_chemical_formula_weight         7345.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-07 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.8826(6)
_cell_length_b                   30.1786(6)
_cell_length_c                   40.0732(8)
_cell_measurement_temperature    100(2)
_cell_volume                     39511.2(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'sealed tube'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            115078
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        61.269
_diffrn_reflns_theta_max         61.269
_diffrn_reflns_theta_min         1.993
_exptl_absorpt_coefficient_mu    3.362
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             15004
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_refine_diff_density_max         2.384
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.561
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1681
_refine_ls_number_reflns         30236
_refine_ls_number_restraints     2478
_refine_ls_restrained_S_all      1.539
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1143
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3583
_refine_ls_wR_factor_ref         0.3782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23154
_reflns_number_total             30236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc02021f2.cif
_cod_data_source_block           imw1849_0m_a_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C342 H280 B16 Co8 F64 N72 O3.50 P'
_cod_database_code               7124616
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.326
_shelx_estimated_absorpt_t_max   0.453
_shelx_res_checksum              11613
_shelx_hkl_checksum              11167
_shelx_fab_checksum              96366
_solvent_exptl_crystal_recrystallization_method MeOH