#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:23:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180260 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/46/7114692.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_7114692
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 Br4 Mn2 O13 P8'
_chemical_formula_weight         2395.45
_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                   14.523(4)
_cell_length_b                   14.523(4)
_cell_length_c                   25.874(12)
_cell_measurement_temperature    203(2)
_cell_volume                     5457(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.499
_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    0.1183
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2750
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  0.7056
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00001(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2750
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0660P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                1500
_reflns_number_total             2750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101263k.txt
_cod_data_source_block           w12a
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0660P)^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^)+(0.0660P)^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_database_code               7114692
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.0000 0.0000 0.40688(18) 0.0200(10) Uani 0.50 d SP 2
Mn2 Mn 0.0000 0.0000 0.36574(19) 0.0230(11) Uani 0.50 d SP 1
P1 P 0.22324(12) 0.06383(12) 0.39223(7) 0.0228(4) Uani 1 d . .
O1 O 0.1221(3) 0.0785(3) 0.38415(19) 0.0274(11) Uani 1 d . .
C1 C 0.2850(4) 0.1702(4) 0.3902(3) 0.0219(15) Uani 1 d . .
C2 C 0.2498(6) 0.2421(6) 0.3633(2) 0.0326(16) Uani 1 d . .
H2A H 0.1912 0.2371 0.3481 0.039 Uiso 1 calc R .
C3 C 0.3001(6) 0.3236(5) 0.3580(3) 0.046(2) Uani 1 d . .
H3A H 0.2747 0.3738 0.3400 0.055 Uiso 1 calc R .
C4 C 0.3850(5) 0.3304(5) 0.3787(3) 0.044(2) Uani 1 d . .
H4A H 0.4186 0.3853 0.3746 0.053 Uiso 1 calc R .
C5 C 0.4236(5) 0.2571(5) 0.4059(3) 0.044(2) Uani 1 d . .
H5A H 0.4830 0.2620 0.4202 0.053 Uiso 1 calc R .
C6 C 0.3730(5) 0.1773(5) 0.4117(3) 0.0341(19) Uani 1 d . .
H6A H 0.3979 0.1274 0.4301 0.041 Uiso 1 calc R .
C7 C 0.2745(5) -0.0056(5) 0.3426(3) 0.033(2) Uani 1 d . .
C8 C 0.3644(6) -0.0367(5) 0.3475(3) 0.051(3) Uani 1 d . .
H8A H 0.3989 -0.0229 0.3772 0.061 Uiso 1 calc R .
C9 C 0.4025(7) -0.0883(6) 0.3079(4) 0.065(3) Uani 1 d . .
H9A H 0.4629 -0.1108 0.3112 0.078 Uiso 1 calc R .
C10 C 0.3544(10) -0.1066(7) 0.2651(4) 0.084(4) Uani 1 d . .
H10A H 0.3818 -0.1419 0.2388 0.100 Uiso 1 calc R .
C11 C 0.2641(10) -0.0743(6) 0.2584(3) 0.078(4) Uani 1 d . .
H11A H 0.2309 -0.0874 0.2280 0.094 Uiso 1 calc R .
C12 C 0.2252(7) -0.0226(5) 0.2979(3) 0.052(2) Uani 1 d . .
H12A H 0.1653 0.0010 0.2942 0.062 Uiso 1 calc R .
C13 C 0.2484(5) 0.0080(5) 0.4516(2) 0.0240(15) Uani 1 d . .
H13A H 0.2096 -0.0469 0.4544 0.029 Uiso 1 calc R .
H13B H 0.3127 -0.0126 0.4508 0.029 Uiso 1 calc R .
C14 C 0.2341(7) 0.0674(6) 0.5000 0.022(2) Uani 1 d S .
H14A H 0.2780 0.1187 0.5000 0.026 Uiso 1 calc SR .
H14B H 0.1717 0.0931 0.5000 0.026 Uiso 1 calc SR .
Br1 Br 0.0000 0.0000 0.5000 0.0347(6) Uani 1 d S .
Br2A Br 0.0000 0.0000 0.26392(11) 0.0304(8) Uani 0.50 d SP .
Br3 Br 0.5000 0.0000 0.5000 0.0496(5) Uani 1 d S .
O2 O 0.5000 0.5000 0.435(2) 0.179(19) Uiso 0.50 d SPD .
C15 C 0.5000 0.5000 0.479(2) 0.102(19) Uiso 0.50 d SPD .
C16 C 0.443(4) 0.571(3) 0.5000 0.17(2) Uiso 0.50 d SPD .
O17 O 0.2260(10) 0.3340(9) 0.5000 0.102(5) Uani 0.50 d SP .
C17 C 0.2260(10) 0.3340(9) 0.5000 0.102(5) Uani 0.50 d SP .
O18 O 0.2099(11) 0.4226(9) 0.4867(10) 0.108(11) Uani 0.25 d P .
C18 C 0.2099(11) 0.4226(9) 0.4867(10) 0.108(11) Uani 0.25 d P .
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'
Br Br -0.2901 2.4595 '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 85.86(9) 2 4
O1 Mn1 O1 148.8(3) 2 .
O1 Mn1 O1 85.86(9) 4 .
O1 Mn1 O1 85.86(9) 2 3
O1 Mn1 O1 148.8(3) 4 3
O1 Mn1 O1 85.86(9) . 3
O1 Mn1 Br1 105.58(17) 2 .
O1 Mn1 Br1 105.58(17) 4 .
O1 Mn1 Br1 105.58(17) . .
O1 Mn1 Br1 105.58(17) 3 .
O1 Mn2 O1 154.5(4) 2 .
O1 Mn2 O1 87.22(8) 2 4
O1 Mn2 O1 87.22(8) . 4
O1 Mn2 O1 87.22(8) 2 3
O1 Mn2 O1 87.22(8) . 3
O1 Mn2 O1 154.5(4) 4 3
O1 Mn2 Br2A 102.73(18) 2 .
O1 Mn2 Br2A 102.73(18) . .
O1 Mn2 Br2A 102.73(18) 4 .
O1 Mn2 Br2A 102.73(18) 3 .
O1 P1 C13 112.8(3) . .
O1 P1 C1 111.4(3) . .
C13 P1 C1 108.5(3) . .
O1 P1 C7 112.8(3) . .
C13 P1 C7 106.1(3) . .
C1 P1 C7 104.9(3) . .
P1 O1 Mn2 139.4(3) . .
P1 O1 Mn1 133.0(3) . .
Mn2 O1 Mn1 28.31(14) . .
C2 C1 C6 119.6(7) . .
C2 C1 P1 119.4(6) . .
C6 C1 P1 120.7(5) . .
C1 C2 C3 120.3(8) . .
C4 C3 C2 120.1(8) . .
C3 C4 C5 120.8(7) . .
C6 C5 C4 118.7(7) . .
C5 C6 C1 120.4(7) . .
C12 C7 C8 120.3(8) . .
C12 C7 P1 119.0(7) . .
C8 C7 P1 120.6(6) . .
C9 C8 C7 119.1(9) . .
C10 C9 C8 120.8(11) . .
C9 C10 C11 121.7(11) . .
C12 C11 C10 118.0(10) . .
C7 C12 C11 120.1(10) . .
C14 C13 P1 114.9(5) . .
C13 C14 C13 109.4(7) 10_556 .
Mn1 Br1 Mn1 180.0 9_556 .
C15 C15 O2 180.000(14) 9_666 .
C15 C15 C16 68(2) 9_666 3_655
O2 C15 C16 112(2) . 3_655
C15 C15 C16 68(2) 9_666 9_666
O2 C15 C16 112(2) . 9_666
C16 C15 C16 81.7(16) 3_655 9_666
C15 C15 C16 68(2) 9_666 11_566
O2 C15 C16 112(2) . 11_566
C16 C15 C16 135(5) 3_655 11_566
C16 C15 C16 81.7(16) 9_666 11_566
C15 C15 C16 68(2) 9_666 .
O2 C15 C16 112(2) . .
C16 C15 C16 81.7(16) 3_655 .
C16 C15 C16 135(5) 9_666 .
C16 C15 C16 81.7(16) 11_566 .
C15 C16 C15 45(5) 9_666 .
C15 C16 C16 49.2(8) 9_666 3_655
C15 C16 C16 49.2(8) . 3_655
C15 C16 C16 49.2(8) 9_666 11_566
C15 C16 C16 49.2(8) . 11_566
C16 C16 C16 90.000(8) 3_655 11_566
O18 O17 C18 30(2) . 10_556
O18 O17 O18 30(2) . 10_556
C18 O17 O18 0(2) 10_556 10_556
C18 O18 O18 0(4) 10_556 10_556
C18 O18 O17 75.2(11) 10_556 .
O18 O18 O17 75.2(11) 10_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.189(4) 2
Mn1 O1 2.189(4) 4
Mn1 O1 2.189(4) .
Mn1 O1 2.189(4) 3
Mn1 Br1 2.409(5) .
Mn2 O1 2.162(4) 2
Mn2 O1 2.162(4) .
Mn2 O1 2.162(4) 4
Mn2 O1 2.162(4) 3
Mn2 Br2A 2.634(6) .
P1 O1 1.499(4) .
P1 C13 1.774(6) .
P1 C1 1.787(6) .
P1 C7 1.794(8) .
C1 C2 1.355(9) .
C1 C6 1.397(9) .
C2 C3 1.399(10) .
C3 C4 1.347(10) .
C4 C5 1.396(10) .
C5 C6 1.381(9) .
C7 C12 1.384(11) .
C7 C8 1.387(10) .
C8 C9 1.385(10) .
C9 C10 1.337(14) .
C10 C11 1.403(15) .
C11 C12 1.389(12) .
C13 C14 1.536(8) .
C14 C13 1.536(8) 10_556
Br1 Mn1 2.409(5) 9_556
O2 C15 1.14(5) .
C15 C15 1.09(10) 9_666
C15 C16 1.44(4) 3_655
C15 C16 1.44(4) 9_666
C15 C16 1.44(4) 11_566
C15 C16 1.44(4) .
C16 C15 1.44(4) 9_666
C16 C16 1.88(6) 3_655
C16 C16 1.88(6) 11_566
O17 O18 1.351(17) .
O17 C18 1.351(17) 10_556
O17 O18 1.351(17) 10_556
O18 C18 0.69(5) 10_556
O18 O18 0.69(5) 10_556
