(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_7050166
_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         ' C46 H42 N2 O6 '
_chemical_formula_sum            'C46 H42 N2 O6'
_chemical_formula_weight         718.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.013(6)
_cell_angle_beta                 91.015(6)
_cell_angle_gamma                89.990(7)
_cell_formula_units_Z            4
_cell_length_a                   15.3648(13)
_cell_length_b                   14.4941(14)
_cell_length_c                   16.7893(11)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    293
_cell_measurement_theta_max      39
_cell_measurement_theta_min      5
_cell_volume                     3738.4(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.03
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13765
_diffrn_reflns_theta_full        67.980
_diffrn_reflns_theta_max         67.980
_diffrn_reflns_theta_min         3.866
_diffrn_standards_decay_%        1.29
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.93
_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    1.277
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1520.000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1779
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2093
_refine_ls_R_factor_all          0.2382
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.000162
_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

4.29 2.11 3.67 1.03
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1347
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0814
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2099
_reflns_number_total             6812
_reflns_threshold_expression     I>1.96u(I)
_cod_data_source_file            b307988k.txt
_cod_data_source_block           CRYSTALS_cif
_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_sg_symbol_H-M      P121/n1
_cod_original_formula_sum        ' C46 H42 N2 O6 '
_cod_database_code               7050166