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_7011328
_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 H67 Cl2 N8 O17.5 Zn2'
_chemical_formula_weight         1105.63
_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                74.8170(10)
_cell_angle_beta                 81.7380(10)
_cell_angle_gamma                75.4030(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7298(6)
_cell_length_b                   13.8296(7)
_cell_length_c                   14.6010(7)
_cell_measurement_temperature    150(2)
_cell_volume                     2392.4(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      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.7964
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8406
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                6057
_reflns_number_total             8406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110449g.txt
_cod_data_source_block           Complex_11
_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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C37 H67 Cl2 N8 O17.50 Zn2'
_cod_database_code               7011328