#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:08:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180027 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/21/7032113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7032113
loop_
_publ_author_name
'Adhikari, Birendra Babu'
'Zhao, Xiang'
'Derakhshan, Shahab'
'Schramm, Michael P.'
_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/[σ²(Fo²)+(0.0606P)²+25.7641P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'x, z, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, -z+1/2, -y+1/2'
'x, -z+1/2, y'
'z, y, -x+1/2'
'z, -y+1/2, x'
'-z+1/2, y, x'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'-x, -z, y-1/2'
'x-1/2, -z, -y'
'x-1/2, z-1/2, y-1/2'
'-x, z-1/2, -y'
'-z, -y, x-1/2'
'-z, y-1/2, -x'
'z-1/2, -y, -x'
'z-1/2, y-1/2, x-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sr1 Sr 1.0000 0.5000 1.0000 0.0169(2) Uani 1 6 d S
O1 O 1.05119(6) 0.42025(6) 0.99976(6) 0.0197(4) Uani 1 1 d .
O2 O 1.06491(7) 0.34381(7) 1.01462(8) 0.0355(5) Uani 1 1 d .
O3 O 0.95897(6) 0.40733(6) 0.99545(6) 0.0175(4) Uani 1 1 d .
C3 C 0.91043(9) 0.39762(9) 0.99062(9) 0.0163(6) Uani 1 1 d .
C9 C 0.91959(10) 0.40177(9) 0.90004(10) 0.0203(6) Uani 1 1 d .
H9A H 0.9011 0.3892 0.8741 0.024 Uiso 1 1 calc R
H9B H 0.9216 0.4356 0.8953 0.024 Uiso 1 1 calc R
C8 C 0.89172(9) 0.39346(9) 0.94516(9) 0.0168(6) Uani 1 1 d .
C7 C 0.84319(9) 0.38644(9) 0.94134(10) 0.0196(6) Uani 1 1 d .
H7A H 0.8302 0.3833 0.9114 0.024 Uiso 1 1 calc R
C4 C 0.88202(9) 0.39548(9) 1.03090(9) 0.0168(6) Uani 1 1 d .
C1 C 1.03692(10) 0.38030(10) 1.00664(9) 0.0205(6) Uani 1 1 d .
C5 C 0.83395(9) 0.38834(9) 1.02469(9) 0.0199(6) Uani 1 1 d .
H5A H 0.8148 0.3865 1.0513 0.024 Uiso 1 1 calc R
C6 C 0.81309(9) 0.38383(9) 0.98030(10) 0.0188(6) Uani 1 1 d .
C2 C 0.98665(10) 0.36647(10) 1.00624(10) 0.0196(6) Uani 1 1 d .
H2A H 0.9814 0.3422 0.9827 0.024 Uiso 1 1 calc R
H2B H 0.9777 0.3540 1.0368 0.024 Uiso 1 1 calc R
C10 C 0.76003(10) 0.37706(10) 0.97302(10) 0.0271(7) Uani 1 1 d .
C11 C 0.73331(11) 0.37580(13) 1.01919(12) 0.0423(9) Uani 1 1 d .
H11A H 0.7448 0.3502 1.0382 0.063 Uiso 1 1 calc R
H11B H 0.7003 0.3713 1.0130 0.063 Uiso 1 1 calc R
H11C H 0.7379 0.4051 1.0357 0.063 Uiso 1 1 calc R
C12 C 0.74133(12) 0.41786(14) 0.94244(15) 0.0558(11) Uani 1 1 d .
H12A H 0.7466 0.4473 0.9584 0.084 Uiso 1 1 calc R
H12B H 0.7081 0.4137 0.9371 0.084 Uiso 1 1 calc R
H12C H 0.7576 0.4181 0.9127 0.084 Uiso 1 1 calc R
C13 C 0.75135(12) 0.33046(13) 0.94643(13) 0.0503(10) Uani 1 1 d .
H13A H 0.7630 0.3046 0.9649 0.075 Uiso 1 1 calc R
H13B H 0.7675 0.3313 0.9166 0.075 Uiso 1 1 calc R
H13C H 0.7181 0.3265 0.9412 0.075 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Sr1 O1 63.19(6) 30_756 25_767
O1 Sr1 O1 63.19(6) 30_756 36_657
O1 Sr1 O1 63.19(6) 25_767 36_657
O1 Sr1 O1 116.81(6) 30_756 .
O1 Sr1 O1 180.0 25_767 .
O1 Sr1 O1 116.81(6) 36_657 .
O1 Sr1 O1 116.81(6) 30_756 12_665
O1 Sr1 O1 116.81(6) 25_767 12_665
O1 Sr1 O1 180.000(1) 36_657 12_665
O1 Sr1 O1 63.19(6) . 12_665
O1 Sr1 O1 180.0 30_756 6_566
O1 Sr1 O1 116.81(6) 25_767 6_566
O1 Sr1 O1 116.81(6) 36_657 6_566
O1 Sr1 O1 63.19(6) . 6_566
O1 Sr1 O1 63.19(6) 12_665 6_566
O1 Sr1 O3 62.82(5) 30_756 25_767
O1 Sr1 O3 56.60(5) 25_767 25_767
O1 Sr1 O3 111.53(5) 36_657 25_767
O1 Sr1 O3 123.40(5) . 25_767
O1 Sr1 O3 68.47(5) 12_665 25_767
O1 Sr1 O3 117.18(5) 6_566 25_767
O1 Sr1 O3 56.60(5) 30_756 30_756
O1 Sr1 O3 111.53(5) 25_767 30_756
O1 Sr1 O3 62.82(5) 36_657 30_756
O1 Sr1 O3 68.47(5) . 30_756
O1 Sr1 O3 117.18(5) 12_665 30_756
O1 Sr1 O3 123.40(5) 6_566 30_756
O3 Sr1 O3 113.09(3) 25_767 30_756
O1 Sr1 O3 68.47(5) 30_756 12_665
O1 Sr1 O3 117.18(5) 25_767 12_665
O1 Sr1 O3 123.40(5) 36_657 12_665
O1 Sr1 O3 62.82(5) . 12_665
O1 Sr1 O3 56.60(5) 12_665 12_665
O1 Sr1 O3 111.53(5) 6_566 12_665
O3 Sr1 O3 66.91(3) 25_767 12_665
O3 Sr1 O3 66.91(3) 30_756 12_665
O1 Sr1 O3 117.18(5) 30_756 .
O1 Sr1 O3 123.40(5) 25_767 .
O1 Sr1 O3 68.47(5) 36_657 .
O1 Sr1 O3 56.60(5) . .
O1 Sr1 O3 111.53(5) 12_665 .
O1 Sr1 O3 62.82(5) 6_566 .
O3 Sr1 O3 180.000(1) 25_767 .
O3 Sr1 O3 66.91(3) 30_756 .
O3 Sr1 O3 113.09(3) 12_665 .
O1 Sr1 O3 111.53(5) 30_756 36_657
O1 Sr1 O3 62.82(5) 25_767 36_657
O1 Sr1 O3 56.60(5) 36_657 36_657
O1 Sr1 O3 117.18(5) . 36_657
O1 Sr1 O3 123.40(5) 12_665 36_657
O1 Sr1 O3 68.47(5) 6_566 36_657
O3 Sr1 O3 113.09(3) 25_767 36_657
O3 Sr1 O3 113.09(3) 30_756 36_657
O3 Sr1 O3 180.0 12_665 36_657
O3 Sr1 O3 66.91(3) . 36_657
O1 Sr1 O3 123.40(5) 30_756 6_566
O1 Sr1 O3 68.47(5) 25_767 6_566
O1 Sr1 O3 117.18(5) 36_657 6_566
O1 Sr1 O3 111.53(5) . 6_566
O1 Sr1 O3 62.82(5) 12_665 6_566
O1 Sr1 O3 56.60(5) 6_566 6_566
O3 Sr1 O3 66.91(3) 25_767 6_566
O3 Sr1 O3 180.0 30_756 6_566
O3 Sr1 O3 113.09(3) 12_665 6_566
O3 Sr1 O3 113.09(3) . 6_566
O3 Sr1 O3 66.91(3) 36_657 6_566
C1 O1 Sr1 127.06(17) . .
C3 O3 C2 113.42(19) . .
C3 O3 Sr1 125.27(14) . .
C2 O3 Sr1 120.51(14) . .
C4 C3 C8 122.0(2) . .
C4 C3 O3 119.4(2) . .
C8 C3 O3 118.4(2) . .
C4 C9 C8 119.7(2) 30_756 .
C7 C8 C3 117.2(2) . .
C7 C8 C9 118.0(2) . .
C3 C8 C9 124.4(2) . .
C8 C7 C6 123.3(3) . .
C5 C4 C3 117.9(2) . .
C5 C4 C9 119.5(2) . 36_657
C3 C4 C9 122.6(2) . 36_657
O1 C1 O2 123.7(3) . .
O1 C1 C2 124.4(2) . .
O2 C1 C2 111.8(2) . .
C4 C5 C6 122.9(2) . .
C5 C6 C7 116.7(2) . .
C5 C6 C10 123.3(2) . .
C7 C6 C10 120.0(2) . .
O3 C2 C1 108.4(2) . .
C11 C10 C6 112.2(2) . .
C11 C10 C12 109.4(3) . .
C6 C10 C12 108.7(2) . .
C11 C10 C13 108.9(3) . .
C6 C10 C13 109.3(2) . .
C12 C10 C13 108.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O1 2.6850(18) 30_756
Sr1 O1 2.6850(18) 25_767
Sr1 O1 2.6850(18) 36_657
Sr1 O1 2.6850(18) .
Sr1 O1 2.6850(18) 12_665
Sr1 O1 2.6850(18) 6_566
Sr1 O3 2.8744(18) 25_767
Sr1 O3 2.8744(18) 30_756
Sr1 O3 2.8744(18) 12_665
Sr1 O3 2.8744(18) .
Sr1 O3 2.8744(18) 36_657
Sr1 O3 2.8744(18) 6_566
O1 C1 1.218(3) .
O2 C1 1.322(3) .
O3 C3 1.409(3) .
O3 C2 1.431(3) .
C3 C4 1.398(4) .
C3 C8 1.398(4) .
C9 C4 1.516(4) 30_756
C9 C8 1.521(4) .
C8 C7 1.394(4) .
C7 C6 1.397(4) .
C4 C5 1.388(4) .
C4 C9 1.516(4) 36_657
C1 C2 1.477(4) .
C5 C6 1.395(4) .
C6 C10 1.530(4) .
C10 C11 1.512(4) .
C10 C12 1.539(5) .
C10 C13 1.540(4) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.225 0.155 0.199 5349 1914 ' '
2 0.723 -0.163 0.696 5349 1913 ' '
