#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:23:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180260 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/46/7114690.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_7114690
loop_
_publ_author_name
'Cross, Wendy I.'
'Godfrey, Stephen M.'
'McAuliffe, Charles A.'
'Pritchard, Robin G.'
_publ_section_title
;
 Crystal engineering of microporous ‘Chinese-lantern’
 compounds to improve their ability to reversibly adsorb sulfur dioxide
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1764
_journal_paper_doi               10.1039/b101263k
_journal_year                    2001
_chemical_formula_sum            'C115 H128 I4 Mn2 O13 P8'
_chemical_formula_weight         2583.41
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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            2
_cell_length_a                   14.984(4)
_cell_length_b                   14.984(4)
_cell_length_c                   25.761(12)
_cell_measurement_temperature    296(2)
_cell_volume                     5784(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_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    0.0765
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4499
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.7757
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         4499
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2103
_reflns_number_total             4499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101263k.txt
_cod_data_source_block           u
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_database_code               7114690
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+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
_atom_site_disorder_group
Mn1 Mn 0.0000 0.0000 0.39617(16) 0.0491(11) Uani 0.375(3) 4 d SP 2
Mn2 Mn 0.0000 0.0000 0.35631(7) 0.0320(5) Uani 0.625(3) 4 d SP 1
P1 P 0.21799(4) 0.06133(5) 0.39051(3) 0.03474(17) Uani 1 1 d . .
O1 O 0.12046(11) 0.07356(11) 0.37917(7) 0.0421(5) Uani 1 1 d . .
C1 C 0.27751(18) 0.16617(19) 0.39032(11) 0.0429(7) Uani 1 1 d . .
C2 C 0.2443(2) 0.2373(2) 0.36313(15) 0.0634(10) Uani 1 1 d . .
H2A H 0.1884 0.2333 0.3477 0.076 Uiso 1 1 calc R .
C3 C 0.2941(3) 0.3163(2) 0.35843(17) 0.0851(13) Uani 1 1 d . .
H3A H 0.2710 0.3643 0.3399 0.102 Uiso 1 1 calc R .
C4 C 0.3751(3) 0.3231(3) 0.38061(19) 0.0934(14) Uani 1 1 d . .
H4A H 0.4079 0.3755 0.3774 0.112 Uiso 1 1 calc R .
C5 C 0.4092(3) 0.2521(3) 0.40816(18) 0.0929(14) Uani 1 1 d . .
H5A H 0.4649 0.2568 0.4239 0.112 Uiso 1 1 calc R .
C6 C 0.3614(2) 0.1744(2) 0.41247(15) 0.0719(10) Uani 1 1 d . .
H6A H 0.3856 0.1265 0.4306 0.086 Uiso 1 1 calc R .
C7 C 0.27401(19) -0.00470(17) 0.34194(11) 0.0436(7) Uani 1 1 d . .
C8 C 0.3604(2) -0.0358(2) 0.34882(14) 0.0601(9) Uani 1 1 d . .
H8A H 0.3900 -0.0240 0.3798 0.072 Uiso 1 1 calc R .
C9 C 0.4029(3) -0.0837(2) 0.31091(18) 0.0836(12) Uani 1 1 d . .
H9A H 0.4612 -0.1028 0.3163 0.100 Uiso 1 1 calc R .
C10 C 0.3619(3) -0.1033(3) 0.26646(19) 0.0912(14) Uani 1 1 d . .
H10A H 0.3910 -0.1375 0.2415 0.109 Uiso 1 1 calc R .
C11 C 0.2764(4) -0.0731(3) 0.25724(13) 0.0915(14) Uani 1 1 d . .
H11A H 0.2482 -0.0857 0.2259 0.110 Uiso 1 1 calc R .
C12 C 0.2316(2) -0.0223(2) 0.29607(12) 0.0637(9) Uani 1 1 d . .
H12A H 0.1740 -0.0013 0.2903 0.076 Uiso 1 1 calc R .
C13 C 0.23906(18) 0.00602(18) 0.45139(10) 0.0417(7) Uani 1 1 d . .
H13A H 0.2052 -0.0491 0.4520 0.050 Uiso 1 1 calc R .
H13B H 0.3018 -0.0097 0.4528 0.050 Uiso 1 1 calc R .
C14 C 0.2161(4) 0.0595(3) 0.5000 0.0693(15) Uani 1 2 d S .
H14A H 0.1530 0.0737 0.5000 0.083 Uiso 1 2 calc SR .
H14B H 0.2493 0.1151 0.5000 0.083 Uiso 1 2 calc SR .
I1 I 0.0000 0.0000 0.5000 0.0551(5) Uani 0.443(2) 8 d SP .
I2A I 0.0000 0.0000 0.24429(3) 0.0460(3) Uani 0.624(2) 4 d SP .
I2B I 0.0000 0.0000 0.2033(3) 0.106(3) Uani 0.126(2) 4 d SP .
I3 I 0.5000 0.0000 0.5000 0.0760(2) Uani 1.0013(18) 4 d SP .
O2 O 0.5000 0.5000 0.4400(12) 0.252(11) Uiso 0.50 4 d SPD .
C15 C 0.5000 0.5000 0.4825(9) 0.124(8) Uiso 0.50 4 d SPD .
C16 C 0.461(2) 0.583(2) 0.5000 0.260(14) Uiso 0.50 2 d SPD .
O17 O 0.2215(9) 0.3380(10) 0.5000 0.249(7) Uiso 0.415(5) 2 d SP .
C17 C 0.2215(9) 0.3380(10) 0.5000 0.249(7) Uiso 0.415(5) 2 d SP .
O18 O 0.2219(10) 0.4222(12) 0.5000 0.283(8) Uiso 0.415(5) 2 d SP .
C18 C 0.2219(10) 0.4222(12) 0.5000 0.283(8) Uiso 0.415(5) 2 d SP .
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'
P P 0.1023 0.0942 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 Mn1 O1 156.6(2) 2 .
O1 Mn1 O1 87.64(5) 2 3
O1 Mn1 O1 87.64(5) . 3
O1 Mn1 O1 87.64(5) 2 4
O1 Mn1 O1 87.64(5) . 4
O1 Mn1 O1 156.6(2) 3 4
O1 Mn1 I1 101.70(11) 2 .
O1 Mn1 I1 101.70(11) . .
O1 Mn1 I1 101.70(11) 3 .
O1 Mn1 I1 101.70(11) 4 .
O1 Mn2 O1 85.87(3) . 3
O1 Mn2 O1 148.87(13) . 2
O1 Mn2 O1 85.87(3) 3 2
O1 Mn2 O1 85.87(3) . 4
O1 Mn2 O1 148.87(13) 3 4
O1 Mn2 O1 85.87(3) 2 4
O1 Mn2 I2A 105.56(7) . .
O1 Mn2 I2A 105.56(7) 3 .
O1 Mn2 I2A 105.56(7) 2 .
O1 Mn2 I2A 105.56(7) 4 .
O1 P1 C13 113.33(12) . .
O1 P1 C7 112.66(12) . .
C13 P1 C7 105.67(13) . .
O1 P1 C1 111.96(11) . .
C13 P1 C1 108.41(13) . .
C7 P1 C1 104.21(12) . .
P1 O1 Mn1 135.37(12) . .
P1 O1 Mn2 142.29(11) . .
Mn1 O1 Mn2 27.26(9) . .
C2 C1 C6 118.1(3) . .
C2 C1 P1 120.0(2) . .
C6 C1 P1 121.6(2) . .
C1 C2 C3 120.5(3) . .
C4 C3 C2 120.4(4) . .
C3 C4 C5 119.7(4) . .
C6 C5 C4 120.2(4) . .
C5 C6 C1 121.1(3) . .
C12 C7 C8 118.6(3) . .
C12 C7 P1 119.3(2) . .
C8 C7 P1 122.0(2) . .
C9 C8 C7 121.3(4) . .
C10 C9 C8 121.0(4) . .
C9 C10 C11 120.3(4) . .
C10 C11 C12 119.5(4) . .
C7 C12 C11 119.4(4) . .
C14 C13 P1 115.7(2) . .
C13 C14 C13 110.3(3) . 10_556
Mn1 I1 Mn1 180.0 9_556 .
I2B I2A Mn2 180.0 . .
C15 C15 O2 180.000(10) 9_666 .
C15 C15 C16 71.8(11) 9_666 11_566
O2 C15 C16 108.2(11) . 11_566
C15 C15 C16 71.8(11) 9_666 .
O2 C15 C16 108.2(11) . .
C16 C15 C16 84.4(7) 11_566 .
C15 C15 C16 71.8(11) 9_666 3_655
O2 C15 C16 108.2(11) . 3_655
C16 C15 C16 144(2) 11_566 3_655
C16 C15 C16 84.4(7) . 3_655
C15 C15 C16 71.8(11) 9_666 9_666
O2 C15 C16 108.2(11) . 9_666
C16 C15 C16 84.4(7) 11_566 9_666
C16 C15 C16 144(2) . 9_666
C16 C15 C16 84.4(7) 3_655 9_666
C15 C16 C15 36(2) 9_666 .
C15 C16 C16 47.8(3) 9_666 3_655
C15 C16 C16 47.8(3) . 3_655
C15 C16 C16 47.8(3) 9_666 11_566
C15 C16 C16 47.8(3) . 11_566
C16 C16 C16 90.000(4) 3_655 11_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1597(19) 2
Mn1 O1 2.1597(19) .
Mn1 O1 2.1597(19) 3
Mn1 O1 2.1597(19) 4
Mn1 I1 2.675(4) .
Mn2 O1 2.1953(18) .
Mn2 O1 2.1953(18) 3
Mn2 O1 2.1953(18) 2
Mn2 O1 2.1953(18) 4
Mn2 I2A 2.886(2) .
P1 O1 1.5014(18) .
P1 C13 1.802(3) .
P1 C7 1.802(3) .
P1 C1 1.806(3) .
C1 C2 1.369(4) .
C1 C6 1.386(4) .
C2 C3 1.405(4) .
C3 C4 1.344(5) .
C4 C5 1.377(5) .
C5 C6 1.371(5) .
C7 C12 1.367(4) .
C7 C8 1.387(4) .
C8 C9 1.368(5) .
C9 C10 1.332(6) .
C10 C11 1.379(6) .
C11 C12 1.425(5) .
C13 C14 1.526(4) .
C14 C13 1.526(4) 10_556
I1 Mn1 2.675(4) 9_556
I2A I2B 1.056(8) .
O2 C15 1.10(3) .
C15 C15 0.90(5) 9_666
C15 C16 1.44(3) 11_566
C15 C16 1.44(3) .
C15 C16 1.44(3) 3_655
C15 C16 1.44(3) 9_666
C16 C15 1.44(3) 9_666
C16 C16 1.93(4) 3_655
C16 C16 1.93(4) 11_566
O17 O18 1.261(19) .
