Acid-amide calixarene ligands for uranyl and lanthanide ions: synthesis, structure, coordination and extraction studies
Beer, Paul D.; Brindley, Giles D.; Danny Fox, O.; Grieve, Alan; Ogden, Mark I.; Szemes, Fridrich; Drew, Michael G. B.; Journal of the Chemical Society, Dalton Transactions  (2002) 3101–; doi:10.1039/b202442j

data_7011648
_publ_section_title
;
 Acid-amide calixarene ligands for uranyl and lanthanide ions:
 synthesis, structure, coordination and extraction studies
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3101
_journal_paper_doi               10.1039/b202442j
_journal_year                    2002
_chemical_formula_sum            'C128 H184 Cl4 La2 N2 O16'
_chemical_formula_weight         2426.39
_chemical_name_systematic
; 
? 
;
_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                114.263(10)
_cell_angle_beta                 90.246(10)
_cell_angle_gamma                110.439(10)
_cell_formula_units_Z            1
_cell_length_a                   15.717(17)
_cell_length_b                   16.040(19)
_cell_length_c                   16.265(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3450(6)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8954
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         8954
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1206P)^2^+6.7490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                7428
_reflns_number_total             8954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202442j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1206P)^2^+6.7490P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1206P)^2^+6.7490P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011648