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_7011649
_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            'C129 H197 N4 Na2 O18.5'
_chemical_formula_weight         2145.89
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.008(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.60(5)
_cell_length_b                   24.30(3)
_cell_length_c                   29.79(4)
_cell_measurement_temperature    293(2)
_cell_volume                     27598(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    0.1645
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23584
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9352
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1358
_refine_ls_number_reflns         23584
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.2520
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1683P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2843
_refine_ls_wR_factor_ref         0.3533
_reflns_number_gt                8240
_reflns_number_total             23584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202442j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1683P)^2^+0.0000P] 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^)+(0.1683P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        27593(57)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C129 H197 N4 Na2 O18.50'
_cod_database_code               7011649