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_7105741
_publ_section_title
;
 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            'C116 H110 Cu3 N4 O28'
_chemical_formula_weight         2198.70
_chemical_name_common
;
di(Tris(3,5-bis(methyl)benzoate)cyclotricatechylene)-
tris(diethylformamide)tricopper(ii) diethylformamide clathrate
;
_chemical_name_systematic
;
di{Tris[3,5-bis(methyl)benzoate]cyclotricatechylene}-
tris(diethylformamide)tricopper(ii)
diethylformamide clathrate
;
_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                88.520(10)
_cell_angle_beta                 83.420(10)
_cell_angle_gamma                88.020(10)
_cell_formula_units_Z            2
_cell_length_a                   16.129(3)
_cell_length_b                   17.520(3)
_cell_length_c                   19.048(3)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.32
_cell_volume                     5342.6(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 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            86359
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.9119
_exptl_absorpt_correction_T_min  0.8831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2290
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         4.262
_refine_diff_density_min         -3.164
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         42057
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.2123
_refine_ls_R_factor_gt           0.1666
_refine_ls_shift/su_max          0.555
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+201.1465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3584
_refine_ls_wR_factor_ref         0.4079
_reflns_number_gt                32894
_reflns_number_total             42057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC01284J.TXT
_cod_data_source_block           compound2
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5342.5(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105741