Structures, host-guest chemistry and mechanism of stepwise self-assembly of M(4)L(6) tetrahedral cage complexes.
Hall, Benjamin R.; Manck, Lauren E.; Tidmarsh, Ian S.; Stephenson, Andrew; Taylor, Brian F.; Blaikie, Emma J.; Griend, Douglas A Vander; Ward, Michael D.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12132–12145; doi:10.1039/c1dt10781j

data_7017218
_publ_section_title
;
 Structures, host-guest chemistry and mechanism of stepwise self-assembly
 of M(4)L(6) tetrahedral cage complexes.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12132
_journal_page_last               12145
_journal_paper_doi               10.1039/c1dt10781j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C186 H162 B8 F32 N42 Ni4 O12'
_chemical_formula_weight         4106.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.119(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.1159(12)
_cell_length_b                   37.0889(11)
_cell_length_c                   37.9740(12)
_cell_measurement_temperature    100(2)
_cell_volume                     46105(3)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            484031
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.9415
_exptl_absorpt_correction_T_min  0.8877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.698
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.705
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3481
_refine_ls_number_reflns         60245
_refine_ls_number_restraints     4449
_refine_ls_restrained_S_all      1.676
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.1310
_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          0.3904
_refine_ls_wR_factor_ref         0.4095
_reflns_number_gt                45176
_reflns_number_total             60245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10781j.txt
_cod_data_source_block           imw1483p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        46105(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7017218