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_7011321
_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            'C37 H64 Cl2 Cu2 N8 O13'
_chemical_formula_weight         1026.94
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.195(3)
_cell_length_b                   17.909(3)
_cell_length_c                   24.650(4)
_cell_measurement_temperature    158(2)
_cell_volume                     8474(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48784
_diffrn_reflns_theta_full        23.89
_diffrn_reflns_theta_max         23.89
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.780742
_exptl_absorpt_correction_T_min  1.000000
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octagonal
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .4
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                4451
_reflns_number_total             6520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110449g.txt
_cod_data_source_block           Complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pbca
_cod_database_code               7011321