A novel scoop-shaped conformation of C-methylcalix[4]resorcinarene in a bilayer structureElectronic supplementary information (ESI) available: Figure showing interlocked CMCR molecules between adjacent sheets. See http://www.rsc.org/suppdata/cc/b1/b110193p/
Ma, Bao-Qing; Coppens, Philip; Chemical Communications  (2002) 424–; doi:10.1039/b110193p

data_7111193
_publ_section_title
;
 A novel scoop-shaped conformation of C-methylcalix[4]resorcinarene in a
 bilayer structureElectronic supplementary information (ESI) available:
 Figure showing interlocked CMCR molecules between adjacent sheets. See
 http://www.rsc.org/suppdata/cc/b1/b110193p/
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              424
_journal_paper_doi               10.1039/b110193p
_journal_year                    2002
_chemical_formula_sum            'C32 H34 O9'
_chemical_formula_weight         562.59
_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                104.290(2)
_cell_angle_beta                 106.652(2)
_cell_angle_gamma                108.593(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9289(4)
_cell_length_b                   12.4936(6)
_cell_length_c                   12.6547(7)
_cell_measurement_temperature    90(1)
_cell_volume                     1322.91(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART CCD 1000'
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'SMART CCD 1000'
_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  0.1171
_diffrn_reflns_av_sigmaI/netI    0.1436
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21607
_diffrn_reflns_theta_full        31.09
_diffrn_reflns_theta_max         31.09
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.103
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                3856
_reflns_number_total             7549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110193psup1.cif
_cod_data_source_block           p-1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1322.91(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111193