Modification of calix[4]arenes with CMPO-functions at the wide rim. Synthesis, solution behavior, and separation of actinides from lanthanides
Christian Schmidt; Mohamed Saadioui; Volker Böhmer; Valéry Host; Marie-Rose Spirlet; Jean F. Desreux; Fréderic Brisach; Françoise Arnaud-Neu; Jean-François Dozol; Org. Biomol. Chem. 1 (2003) 4089–4096; doi:10.1039/b307929e

data_7151549
_publ_section_title
;
 Modification of calix[4]arenes with CMPO-functions at the wide rim.
 Synthesis, solution behavior, and separation of actinides from
 lanthanides
;
_journal_issue                   22
_journal_name_full               'Org. Biomol. Chem.'
_journal_page_first              4089
_journal_page_last               4096
_journal_paper_doi               10.1039/b307929e
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C112 H120 N6 O12 P4'
_chemical_formula_weight         1866.02
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.03(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.462(17)
_cell_length_b                   20.459(12)
_cell_length_c                   18.660(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      10.53
_cell_measurement_theta_min      4.57
_cell_volume                     10214(9)
_computing_cell_refinement       'Bruker XSCANS (1996)'
_computing_data_collection       'Bruker XSCANS (1996)'
_computing_data_reduction        'Bruker SHELXTL (1991)'
_computing_molecular_graphics    'Bruker SHELXTL (1991)'
_computing_publication_material  'Bruker SHELXTL (1991)'
_computing_structure_refinement  'Bruker SHELXTL (1991)'
_computing_structure_solution    'Bruker SHELXTL (1991)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_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  0.0000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17988
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_correction_T_min  0.8573
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'NORTH et al.(1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00000(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   0.922
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         17988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.304
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                9203
_reflns_number_total             17988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307929e.txt
_cod_data_source_block           calixmecmpo
_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        10249(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7151549