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_7124617
_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(BF4) , C7 H17 O3 P'
_chemical_formula_sum            'C343 H281 B16 Co8 F64 N72 O3 P'
_chemical_formula_weight         7350.75
_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                 96.733(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.7148(10)
_cell_length_b                   29.7919(8)
_cell_length_c                   39.8554(11)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.21
_cell_measurement_theta_min      2.47
_cell_volume                     38576.6(19)
_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_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_unetI/netI     0.1379
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            170692
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         0.927
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       Block
_exptl_crystal_F_000             15016
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.701
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1674
_refine_ls_number_reflns         43994
_refine_ls_number_restraints     2142
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.2367
_refine_ls_R_factor_gt           0.1335
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_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          0.3770
_refine_ls_wR_factor_ref         0.4320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19630
_reflns_number_total             43994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc02021f2.cif
_cod_data_source_block           imw1840_0m_a_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7124617
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              70073
_shelx_hkl_checksum              56028
_shelx_fab_checksum              2295
_solvent_exptl_crystal_recrystallization_method MeOH