Heterocalixarenes Part 3: Bis-oxo-bridged calix[1]cyclicurea[3]arene and calix[1]cyclicurea[1]pyridine[2]arenes. Synthesis, X-ray crystal structure and conformational analysis 1
Kumar, Subodh; Paul, Dharam; Hundal, Geeta; Hundal, Maninder Singh; Singh, Harjit; Journal of the Chemical Society, Perkin Transactions 1  (2000) 1037–; doi:10.1039/a906883j

data_7203887
_publ_section_title
;
 Heterocalixarenes Part 3: Bis-oxo-bridged calix[1]cyclicurea[3]arene
 and calix[1]cyclicurea[1]pyridine[2]arenes. Synthesis, X-ray crystal
 structure and conformational analysis&#x200A;1
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_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1037
_journal_paper_doi               10.1039/a906883j
_journal_year                    2000
_chemical_formula_sum            'C37 H30 N2 O5'
_chemical_formula_weight         582.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.636(4)
_cell_length_b                   9.2260(10)
_cell_length_c                   17.779(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5839.1(11)
_computing_molecular_graphics    'SHELXL-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3885
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.994
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_obs          0.0717
_refine_ls_shift/esd_max         -5.858
_refine_ls_shift/esd_mean        0.414
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1414P)^2^+4.6334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2484
_refine_ls_wR_factor_obs         0.1967
_reflns_number_observed          2245
_reflns_number_total             3814
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a906883j.txt
_cod_data_source_block           11.benzene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1414P)^2^+4.6334P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1414P)^2^+4.6334P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7203887