Supersized bilayers based on an O-alkyl substituted calix[4]arene
Clark, Thomas E.; Makha, Mohamed; Raston, Colin L.; Sobolev, Alexandre N.; CrystEngComm 8 (2006) 707–; doi:10.1039/b608024c

data_7203507
_publ_section_title
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 Supersized bilayers based on an O-alkyl substituted calix[4]arene
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_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              707
_journal_paper_doi               10.1039/b608024c
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C100 H168 O4, C7 H8'
_chemical_formula_sum            'C107 H176 O4'
_chemical_formula_weight         1526.48
_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                85.879(5)
_cell_angle_beta                 76.899(5)
_cell_angle_gamma                87.243(5)
_cell_formula_units_Z            4
_cell_length_a                   15.600(5)
_cell_length_b                   19.664(6)
_cell_length_c                   33.103(10)
_cell_measurement_reflns_used    2903
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.30
_cell_volume                     9859(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, v. 5.1'
_computing_publication_material  'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'Bruker SHELXTL, v. 5.1'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1822
_diffrn_reflns_av_sigmaI/netI    0.4115
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            64585
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0132(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1994
_refine_ls_number_reflns         30582
_refine_ls_number_restraints     1340
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.3422
_refine_ls_R_factor_gt           0.1136
_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^)+(0.1562P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2675
_refine_ls_wR_factor_ref         0.4111
_reflns_number_gt                7538
_reflns_number_total             30582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608024c.txt
_cod_data_source_block           tc005
_cod_depositor_comments
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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 
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_cod_original_cell_volume        9860(5)
_cod_database_code               7203507