Self-organized heteroditopic macrocyclic superstructures.
Barboiu, Mihail; Vaughan, Gavin; van der Lee, Arie; Organic letters 5 (2003) 3073–3076; doi:10.1021/ol035096r

data_1507358
_publ_section_title
;
 Self-organized heteroditopic macrocyclic superstructures.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              3073
_journal_page_last               3076
_journal_paper_doi               10.1021/ol035096r
_journal_volume                  5
_journal_year                    2003
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C42 H52 CL1 N4 NA1 O12 '
_chemical_formula_sum            'C42 H52 Cl N4 Na O12'
_chemical_formula_weight         863.32
_chemical_name_systematic
;
1-(6,7,9,10,12,13,15,16-Octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecen
-2-yl)-3-phenyl-urea sodium chloride complex
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 107.900(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.390(2)
_cell_length_b                   36.076(5)
_cell_length_c                   12.420(2)
_cell_measurement_temperature    120
_cell_volume                     4856.4(14)
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_max 0.943
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           'X  \a'
_diffrn_radiation_wavelength     0.50606
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31050
_diffrn_reflns_theta_max         20.86
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_preparation       ' in I_isopropylether/acetonitrile'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.710
_refine_diff_density_min         -0.790
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       2515(**)
_refine_ls_extinction_method     'larson 1970 cryst'
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9062
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Tukey and Prince
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
11.3 15.6 5.14
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3702
_refine_ls_wR_factor_gt          0.1086
_reflns_number_gt                9062
_reflns_number_total             13367
_reflns_threshold_expression     >2.00\s(i)
_cod_data_source_file            ol035096rsi20030616_115036.cif
_cod_data_source_block           1.NaCl
_cod_depositor_comments
;
 Changing the _atom_type_symbol data item values to match the ones in
 related data items (e. g. _atom_site_label).

 Antanas Vaitkus,
 2017-01-06

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.

'_atom_sites_solution_hydrogens' value 'geom ' changed
to 'geom' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'direct ' changed
to 'direct' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value ' psi-scan'
changed to 'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'noref ' changed
to 'noref' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'calc ' changed to
'calc' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C42 H52 Cl1 N4 Na1 O12 '
_cod_database_code               1507358