Quantification of solvent effects on molecular recognition in polyhedral coordination cage hosts
Whitehead, Martina; Turega, Simon; Stephenson, Andrew; Hunter, Christopher A.; Ward, Michael D.; Chemical Science 4 (2013) 2744–; doi:10.1039/c3sc50546d

data_1514509
_publ_section_title
;
 Quantification of solvent effects on molecular recognition in polyhedral
 coordination cage hosts
;
_journal_issue                   7
_journal_name_full               'Chemical Science'
_journal_page_first              2744
_journal_paper_doi               10.1039/c3sc50546d
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety
'C360 H312 Co8 N72 O24, 16(B F4), 8(C H4 O), 8(H2O)'
_chemical_formula_sum            'C368 H360 B16 Co8 F64 N72 O40'
_chemical_formula_weight         8291.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.741(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.658(10)
_cell_length_b                   39.485(13)
_cell_length_c                   42.581(15)
_cell_measurement_reflns_used    30144
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.7
_cell_measurement_theta_min      2.2
_cell_volume                     44531(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b5 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b5 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b5 (Rigaku, 2011)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            111888
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'Light Orange'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             17056
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.645
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1916
_refine_ls_number_reflns         28864
_refine_ls_number_restraints     2543
_refine_ls_restrained_S_all      1.634
_refine_ls_R_factor_all          0.2161
_refine_ls_R_factor_gt           0.1761
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4464
_refine_ls_wR_factor_ref         0.4770
_reflns_number_gt                18476
_reflns_number_total             28864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc50546d.txt
_cod_data_source_block           2012ncs0710
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        44531(27)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1514509