Bow-tie metallo-cryptophanes from a carboxylate derived cavitand
Tanya Ronson; Harriott Nowell; Aleema Westcott; Michaele Hardie; Chem.Commun. 47 (2011) 176–; doi:10.1039/c0cc01284j

data_7105743
_publ_section_title
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 Bow-tie metallo-cryptophanes from a carboxylate derived cavitand
;
_journal_name_full               Chem.Commun.
_journal_page_first              176
_journal_paper_doi               10.1039/c0cc01284j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C113 H103 Co7 N3 O38'
_chemical_formula_weight         2523.49
_chemical_name_common
;
di(tris(3,5-bis(methyl)benzoate)cyclotricatechylene)-
tetraacetobis(dimethylformamide)oxoheptacobalt(ii) dimethylformamide
clathrate hydrate
;
_chemical_name_systematic
;
di{tris[3,5-bis(methyl)benzoate]cyclotricatechylene}-
tetraacetobis(dimethylformamide)oxoheptacobalt(ii)
dimethylformamide clathrate hydrate
;
_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                 99.087(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.811(3)
_cell_length_b                   12.2580(15)
_cell_length_c                   29.620(4)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.67
_cell_volume                     6744.2(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            273527
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.7780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2590
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         16788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0805
_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^)+(0.1446P)^2^+13.9334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2401
_reflns_number_gt                12651
_reflns_number_total             16788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC01284J.TXT
_cod_data_source_block           complex4
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6744.2(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105743