#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:23:56 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180260 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/46/7114691.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_7114691
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 Cl4 Mn2 O13 P8'
_chemical_formula_weight         2217.61
_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                   14.382(3)
_cell_length_b                   14.382(3)
_cell_length_c                   26.076(9)
_cell_measurement_temperature    296(2)
_cell_volume                     5394(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.497
_diffrn_measured_fraction_theta_max 0.497
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2645
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.9114
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square based pyramid'
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00032(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2441
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0540P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                1321
_reflns_number_total             2441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101263k.txt
_cod_data_source_block           w11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0540P)^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^)+(0.0540P)^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        5393(2)
_cod_database_code               7114691
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 0.40925(12) 0.0193(7) Uani 0.50 d SP 2
Mn2 Mn 0.0000 0.0000 0.36826(13) 0.0236(7) Uani 0.50 d SP 1
P1 P 0.22504(8) 0.06320(8) 0.39329(5) 0.0246(3) Uani 1 d . .
O1 O 0.1226(2) 0.0784(2) 0.38575(13) 0.0286(8) Uani 1 d . .
C1 C 0.2891(3) 0.1694(3) 0.39152(19) 0.0257(10) Uani 1 d . .
C2 C 0.2536(4) 0.2436(4) 0.3638(2) 0.0380(13) Uani 1 d . .
H2A H 0.1951 0.2388 0.3489 0.046 Uiso 1 calc R .
C3 C 0.3042(4) 0.3244(4) 0.3581(3) 0.0506(16) Uani 1 d . .
H3A H 0.2797 0.3739 0.3396 0.061 Uiso 1 calc R .
C4 C 0.3895(4) 0.3315(4) 0.3796(3) 0.0535(18) Uani 1 d . .
H4A H 0.4235 0.3861 0.3759 0.064 Uiso 1 calc R .
C5 C 0.4265(4) 0.2583(4) 0.4070(3) 0.0530(18) Uani 1 d . .
H5A H 0.4855 0.2634 0.4214 0.064 Uiso 1 calc R .
C6 C 0.3762(4) 0.1779(4) 0.4130(2) 0.0391(14) Uani 1 d . .
H6A H 0.4012 0.1288 0.4317 0.047 Uiso 1 calc R .
C7 C 0.2757(4) -0.0054(4) 0.3428(2) 0.0361(14) Uani 1 d . .
C8 C 0.3655(4) -0.0385(4) 0.3465(2) 0.0472(16) Uani 1 d . .
H8A H 0.4003 -0.0256 0.3757 0.057 Uiso 1 calc R .
C9 C 0.4038(5) -0.0896(5) 0.3082(3) 0.068(2) Uani 1 d . .
H9A H 0.4641 -0.1122 0.3115 0.081 Uiso 1 calc R .
C10 C 0.3548(6) -0.1076(5) 0.2656(3) 0.078(3) Uani 1 d . .
H10A H 0.3819 -0.1423 0.2394 0.093 Uiso 1 calc R .
C11 C 0.2645(6) -0.0753(4) 0.2599(2) 0.072(2) Uani 1 d . .
H11A H 0.2309 -0.0884 0.2303 0.086 Uiso 1 calc R .
C12 C 0.2243(5) -0.0224(4) 0.2998(2) 0.0484(16) Uani 1 d . .
H12A H 0.1640 0.0004 0.2968 0.058 Uiso 1 calc R .
C13 C 0.2514(3) 0.0065(3) 0.45233(18) 0.0263(11) Uani 1 d . .
H13A H 0.2153 -0.0504 0.4543 0.032 Uiso 1 calc R .
H13B H 0.3166 -0.0109 0.4521 0.032 Uiso 1 calc R .
C14 C 0.2325(5) 0.0637(5) 0.5000 0.0249(15) Uani 1 d S .
H14A H 0.1683 0.0842 0.5000 0.030 Uiso 1 calc SR .
H14B H 0.2720 0.1184 0.5000 0.030 Uiso 1 calc SR .
Cl1 Cl 0.0000 0.0000 0.5000 0.0317(9) Uani 1 d S .
Cl2A Cl 0.0000 0.0000 0.2746(2) 0.0333(13) Uani 0.50 d SP .
Cl3 Cl 0.5000 0.0000 0.5000 0.0692(11) Uani 1 d S .
O2 O 0.5000 0.5000 0.444(2) 0.24(2) Uiso 0.50 d SPD .
C15 C 0.5000 0.5000 0.489(3) 0.16(2) Uiso 0.50 d SPD .
C16 C 0.431(5) 0.558(6) 0.5000 0.31(4) Uiso 0.50 d SPD .
O17 O 0.2252(8) 0.3414(8) 0.5000 0.112(4) Uani 0.50 d SP .
C17 C 0.2252(8) 0.3414(8) 0.5000 0.112(4) Uani 0.50 d SP .
O18 O 0.1993(10) 0.4219(8) 0.4829(6) 0.131(8) Uani 0.25 d P .
C18 C 0.1993(10) 0.4219(8) 0.4829(6) 0.131(8) 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'
Cl Cl 0.1484 0.1585 '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 147.4(2) 2 .
O1 Mn1 O1 85.47(7) 2 3
O1 Mn1 O1 85.47(7) . 3
O1 Mn1 O1 85.47(7) 2 4
O1 Mn1 O1 85.47(7) . 4
O1 Mn1 O1 147.4(2) 3 4
O1 Mn1 Cl1 106.31(12) 2 .
O1 Mn1 Cl1 106.31(12) . .
O1 Mn1 Cl1 106.31(12) 3 .
O1 Mn1 Cl1 106.31(12) 4 .
O1 Mn2 O1 87.40(5) 3 2
O1 Mn2 O1 87.40(5) 3 .
O1 Mn2 O1 155.4(3) 2 .
O1 Mn2 O1 155.4(3) 3 4
O1 Mn2 O1 87.40(5) 2 4
O1 Mn2 O1 87.40(5) . 4
O1 Mn2 Cl2A 102.29(13) 3 .
O1 Mn2 Cl2A 102.29(13) 2 .
O1 Mn2 Cl2A 102.29(13) . .
O1 Mn2 Cl2A 102.29(13) 4 .
O1 P1 C13 112.9(2) . .
O1 P1 C1 112.23(19) . .
C13 P1 C1 107.7(2) . .
O1 P1 C7 112.4(2) . .
C13 P1 C7 107.1(2) . .
C1 P1 C7 103.9(2) . .
P1 O1 Mn2 139.30(19) . .
P1 O1 Mn1 132.88(19) . .
Mn2 O1 Mn1 28.61(10) . .
C6 C1 C2 118.6(5) . .
C6 C1 P1 122.4(4) . .
C2 C1 P1 118.8(4) . .
C3 C2 C1 120.7(5) . .
C4 C3 C2 119.8(6) . .
C3 C4 C5 120.5(5) . .
C6 C5 C4 119.9(5) . .
C5 C6 C1 120.5(5) . .
C12 C7 C8 120.1(6) . .
C12 C7 P1 118.7(5) . .
C8 C7 P1 121.2(4) . .
C9 C8 C7 121.0(6) . .
C10 C9 C8 120.1(7) . .
C9 C10 C11 121.0(7) . .
C10 C11 C12 119.1(7) . .
C7 C12 C11 118.6(7) . .
C14 C13 P1 114.9(3) . .
C13 C14 C13 110.2(6) . 10_556
Mn1 Cl1 Mn1 180.0 9_556 .
C15 O2 C15 0.000(8) . 9_666
C15 C15 O2 180.00(2) 9_666 .
C15 C15 C16 77(4) 9_666 11_566
O2 C15 C16 103(4) . 11_566
C15 C15 C16 77(4) 9_666 9_666
O2 C15 C16 103(4) . 9_666
C16 C15 C16 87.3(15) 11_566 9_666
C15 C15 C16 77(4) 9_666 3_655
O2 C15 C16 103(4) . 3_655
C16 C15 C16 155(7) 11_566 3_655
C16 C15 C16 87.3(15) 9_666 3_655
C15 C15 C16 77(4) 9_666 .
O2 C15 C16 103(4) . .
C16 C15 C16 87.3(15) 11_566 .
C16 C15 C16 155(7) 9_666 .
C16 C15 C16 87.3(15) 3_655 .
C15 C15 O2 0.00(3) 9_666 9_666
O2 C15 O2 180.000(6) . 9_666
C16 C15 O2 77(4) 11_566 9_666
C16 C15 O2 77(4) 9_666 9_666
C16 C15 O2 77(4) 3_655 9_666
C16 C15 O2 77(4) . 9_666
C15 C16 C15 25(7) 9_666 .
C15 C16 C16 46.4(8) 9_666 11_566
C15 C16 C16 46.4(8) . 11_566
C15 C16 C16 46.4(8) 9_666 3_655
C15 C16 C16 46.4(7) . 3_655
C16 C16 C16 90.000(11) 11_566 3_655
C18 O17 O18 0.0(15) 10_556 10_556
C18 O17 O18 40.2(14) 10_556 .
O18 O17 O18 40.2(14) 10_556 .
C18 O18 O18 0(3) 10_556 10_556
C18 O18 O17 69.9(7) 10_556 .
O18 O18 O17 69.9(7) 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 2.181(3) 2
Mn1 O1 2.181(3) .
Mn1 O1 2.181(3) 3
Mn1 O1 2.181(3) 4
Mn1 Cl1 2.366(3) .
Mn2 O1 2.142(3) 3
Mn2 O1 2.142(3) 2
Mn2 O1 2.142(3) .
Mn2 O1 2.142(3) 4
Mn2 Cl2A 2.441(6) .
P1 O1 1.502(3) .
P1 C13 1.783(5) .
P1 C1 1.784(5) .
P1 C7 1.798(5) .
C1 C6 1.378(7) .
C1 C2 1.386(7) .
C2 C3 1.379(8) .
C3 C4 1.353(8) .
C4 C5 1.379(8) .
C5 C6 1.373(7) .
C7 C12 1.367(7) .
C7 C8 1.380(7) .
C8 C9 1.357(8) .
C9 C10 1.342(10) .
C10 C11 1.388(10) .
C11 C12 1.412(9) .
C13 C14 1.515(6) .
C14 C13 1.515(6) 10_556
Cl1 Mn1 2.366(3) 9_556
O2 C15 1.16(7) .
O2 C15 1.74(12) 9_666
C15 C15 0.58(16) 9_666
C15 C16 1.33(5) 11_566
C15 C16 1.33(5) 9_666
C15 C16 1.33(5) 3_655
C15 C16 1.33(5) .
C15 O2 1.74(12) 9_666
C16 C15 1.33(5) 9_666
C16 C16 1.84(8) 11_566
C16 C16 1.84(8) 3_655
O17 C18 1.295(13) 10_556
O17 O18 1.295(13) 10_556
O17 O18 1.295(13) .
O18 C18 0.89(3) 10_556
O18 O18 0.89(3) 10_556
