p-tert-Butylcalix[6]arene hexacarboxylic acid as host for Pb(ii), Sr(ii) and Ba(ii).
Adhikari, Birendra Babu; Zhao, Xiang; Derakhshan, Shahab; Schramm, Michael P.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15560–15565; doi:10.1039/c4dt02182g

data_7032113
_publ_section_title
;
 p-tert-Butylcalix[6]arene hexacarboxylic acid as host for Pb(ii), Sr(ii)
 and Ba(ii).
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15560
_journal_page_last               15565
_journal_paper_doi               10.1039/c4dt02182g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C78 H90 O18 Sr (H2O)'
_chemical_formula_sum            'C78 H92 O19 Sr'
_chemical_formula_weight         1421.1934
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.3335(2)
_cell_length_b                   28.3335(2)
_cell_length_c                   28.3335(2)
_cell_measurement_temperature    174(2)
_cell_volume                     22745.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       'phi and omega 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  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            106573
_diffrn_reflns_theta_full        24.03
_diffrn_reflns_theta_max         24.03
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             5920
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/acetonitrile 1:1'
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.092
_platon_squeeze_details
'3827 electrons were removed from the unit cell, giving 9.97 electrons for each formula unit. We ascribe these to one water molecule for each formula unit. Examination of the e-density map in the void space showed isolated and disordered atoms consistent with  single oxygens.'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+25.7641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                2573
_reflns_number_total             3015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02182g2.cif
_cod_data_source_block           am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7032113.cif.
;
_cod_original_cell_volume        22745.8(5)
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_database_code               7032113