Cascade chemistry in azacryptand cages: bridging carbonates and methylcarbonates
Yann Dussart; Charlie Harding; Pia Dalgaard; Christine McKenzie; Renuka Kadirvelraj; Vickie McKee; Jane Nelson; J. Chem. Soc., Dalton Trans.  (2002) 1704–1713; doi:10.1039/b110449g

data_7011326
_publ_section_title
;
 Cascade chemistry in azacryptand cages: bridging carbonates and
 methylcarbonates
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1704
_journal_page_last               1713
_journal_paper_doi               10.1039/b110449g
_journal_year                    2002
_chemical_formula_sum            'C31 H50 Cl2 Co2 N8 O15'
_chemical_formula_weight         963.55
_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                71.358(7)
_cell_angle_beta                 74.496(7)
_cell_angle_gamma                88.330(8)
_cell_formula_units_Z            2
_cell_length_a                   11.870(6)
_cell_length_b                   12.320(6)
_cell_length_c                   16.954(9)
_cell_measurement_temperature    169(2)
_cell_volume                     2259(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      169(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  '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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.1954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14824
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.440075
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block?
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.502
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.2035
_refine_ls_R_factor_gt           0.1156
_refine_ls_shift/su_max          0.487
_refine_ls_shift/su_mean         0.021
_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          0.3298
_refine_ls_wR_factor_ref         0.3724
_reflns_number_gt                3317
_reflns_number_total             7018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110449g.txt
_cod_data_source_block           Complex_8
_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        2259.4(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011326