(Thia)calix[4]arene‒porphyrin conjugates: novel receptors for fullerene complexation with C70 over C60 selectivity
Miroslav Dudič; Pavel Lhoták; Ivan Stibor; Hana Petříčková; Kamil Lang; New J. Chem. 28 (2004) 85–90; doi:10.1039/b307988k

data_7050167
_publ_section_title
;
 (Thia)calix[4]arene--porphyrin conjugates: novel receptors for
 fullerene complexation with C70 over C60 selectivity
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              85
_journal_page_last               90
_journal_paper_doi               10.1039/b307988k
_journal_volume                  28
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C60 H68 N2 O7 S4 '
_chemical_formula_sum            'C60 H68 N2 O7 S4'
_chemical_formula_weight         1057.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             03-11-09
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90.007(9)
_cell_angle_beta                 112.25(1)
_cell_angle_gamma                90.00(1)
_cell_formula_units_Z            4
_cell_length_a                   18.037(3)
_cell_length_b                   17.973(2)
_cell_length_c                   19.697(2)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    293
_cell_measurement_theta_max      39
_cell_measurement_theta_min      5
_cell_volume                     5909.9(14)
_computing_cell_refinement
;
Cad4 Express, (Enraf-Nonius, 1989)
;
_computing_data_collection
;
Cad4 Express, (Enraf-Nonius, 1989)
;
_computing_data_reduction
;
RC93 (Watkin, Prout & Lilley, 1994)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Enraf-Nonius CAD4
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22555
_diffrn_reflns_theta_full        69.947
_diffrn_reflns_theta_max         69.947
_diffrn_reflns_theta_min         2.647
_diffrn_standards_decay_%        24.51
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
Azimutal absorption correction (North et al, 1968)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             2248.000
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1699
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2500
_refine_ls_R_factor_all          0.3075
_refine_ls_R_factor_gt           0.1133
_refine_ls_shift/su_max          0.002410
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

4.82 2.17 3.98 1.27 -0.110E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2003
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1010
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                2501
_reflns_number_total             11177
_reflns_threshold_expression     I>1.96u(I)
_cod_data_source_file            b307988k.txt
_cod_data_source_block           CRYSTALS_cif_a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        5910.0(13)
_cod_original_sg_symbol_H-M      P121/c1
_cod_original_formula_sum        ' C60 H68 N2 O7 S4 '
_cod_database_code               7050167