Capsoplexes: encapsulating complexes via guest recognition.
Altmann, Philipp J.; Pöthig, Alexander; Chemical communications (Cambridge, England) 52 (2016) 9089–9092; doi:10.1039/c6cc00507a

data_7118790
_publ_section_title
;
 Capsoplexes: encapsulating complexes via guest recognition.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9089
_journal_page_last               9092
_journal_paper_doi               10.1039/c6cc00507a
_journal_volume                  52
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C52 H52 Br N24 Ni4, 3(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C60 H64 Br F18 N28 Ni4 P3'
_chemical_formula_weight         1926.96
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-01-17 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.494(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.985(2)
_cell_length_b                   30.833(4)
_cell_length_c                   15.2616(18)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.2007
_cell_measurement_theta_min      2.3546
_cell_volume                     7507.9(16)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60480
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6637
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0429P)^2^+52.9857P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                5344
_reflns_number_total             6637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6cc00507a2.cif
_cod_data_source_block           altph50_0m
_cod_depositor_comments
'Adding full bibliography for 7118788--7118791.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7118790
_shelx_res_checksum              42970
_shelx_hkl_checksum              23124