Metal cages using a bulky phosphonate as a ligand.
Baskar, Viswanathan; Shanmugam, Muralidharan; Sañudo, E Carolina; Shanmugam, Maheswaran; Collison, David; McInnes, Eric J L; Wei, Qiang; Winpenny, Richard E P; Chemical communications (Cambridge, England)  (2007) 37–39; doi:10.1039/b613756c

data_7101611
_publ_section_title
;
 Metal cages using a bulky phosphonate as a ligand.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              37
_journal_page_last               39
_journal_paper_doi               10.1039/b613756c
_journal_year                    2007
_chemical_formula_sum            'C106 H94.5 Mn4 N8 O13.5 P4'
_chemical_formula_weight         2040.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.700(6)
_cell_angle_beta                 75.423(6)
_cell_angle_gamma                69.810(7)
_cell_formula_units_Z            2
_cell_length_a                   16.1648(11)
_cell_length_b                   17.4547(15)
_cell_length_c                   19.2761(13)
_cell_measurement_reflns_used    30670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9903
_cell_measurement_theta_min      2.5623
_cell_volume                     4914.9(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.12 beta (release 06. 11. 2003 CrysAlis171 VC++)
(compiled Nov 6 2003, 09:43:27)
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.12 beta (release 06. 11. 2003 CrysAlis171 VC++)
(compiled Nov 6 2003, 09:43:27)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.12 beta (release 06. 11. 2003 CrysAlis171 VC++)
(compiled Nov 6 2003, 09:43:27)
;
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Oxford Diffraction XCaliber 2'
_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  0.1034
_diffrn_reflns_av_sigmaI/netI    0.2373
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51259
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.9393
_exptl_absorpt_correction_T_min  0.8836
_exptl_absorpt_correction_type   'Numerical Analytical'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.12 beta (release 06. 11. 2003 CrysAlis171 VC++)
(compiled Nov 6 2003, 09:43:27)
Analytical Numeric absorption correctionusing a multifaceted crystal
model based on expressions derived by R. C. Clark & J. S. Reid.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2109
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.622
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         30670
_refine_ls_number_restraints     947
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1938
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2774
_reflns_number_gt                12381
_reflns_number_total             30670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613756c.txt
_cod_data_source_block           oejlm137d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to
'constr' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C106 H94.50 Mn4 N8 O13.50 P4'
_cod_database_code               7101611