#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:12:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179958 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/52/7025293.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_7025293
loop_
_publ_author_name
'Meally, Seán T.'
'McDonald, Cecelia'
'Karotsis, Georgios'
'Papaefstathiou, Giannis S.'
'Brechin, Euan K.'
'Dunne, Peter W.'
'McArdle, Patrick'
'Power, Nicholas P.'
'Jones, Leigh F.'
_publ_section_title
;
 A family of double-bowl pseudo metallocalix[6]arene discs
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4809
_journal_paper_doi               10.1039/b926704b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C57 H66 N11 O30 Zn7'
_chemical_formula_weight         1842.80
_chemical_name_common            '[Zn7(OH)6(immp)6](NO3)2.3MeNO2'
_chemical_name_systematic
;
?
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.082(2)
_cell_length_b                   14.082(2)
_cell_length_c                   22.759(5)
_cell_measurement_temperature    150(2)
_cell_volume                     3908.5(12)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
1 omega -49.00 73.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 0.0000 -180.0000 122
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0170553713
_diffrn_orient_matrix_UB_12      -0.0511294392
_diffrn_orient_matrix_UB_13      -0.0139947565
_diffrn_orient_matrix_UB_21      -0.0371105240
_diffrn_orient_matrix_UB_22      -0.0276363995
_diffrn_orient_matrix_UB_23      0.0233852042
_diffrn_orient_matrix_UB_31      -0.0416865513
_diffrn_orient_matrix_UB_32      0.0045481172
_diffrn_orient_matrix_UB_33      -0.0151191974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9120
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.0275
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1870
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.249
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2338
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1420P)²+11.7546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2079
_reflns_number_gt                2059
_reflns_number_total             2338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926704b.txt
_cod_data_source_block           lfj60a-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3908.2(11)
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               7025293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, 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
Zn1 Zn 0.0000 0.0000 0.0000 0.0205(4) Uani 1 6 d S
Zn2 Zn 0.25469(5) 0.14525(5) -0.01270(3) 0.0195(3) Uani 1 1 d .
O1 O 0.1299(3) 0.1321(3) 0.04529(16) 0.0206(9) Uani 1 1 d .
H1 H 0.1381 0.1267 0.0886 0.025 Uiso 1 1 calc R
O2 O 0.2448(3) 0.2803(3) -0.03444(16) 0.0210(8) Uani 1 1 d .
O3 O 0.1569(4) 0.4014(3) -0.05663(19) 0.0267(9) Uani 1 1 d .
O4 O 0.4173(5) 0.6562(5) -0.2943(3) 0.0581(16) Uani 1 1 d .
O5 O 0.097(3) 0.162(4) 0.1806(17) 0.29(2) Uiso 0.50 1 d PD
O6 O -0.085(2) 0.085(3) 0.1728(11) 0.167(10) Uiso 0.50 1 d PD
N1 N 0.3802(4) 0.1980(4) -0.0743(2) 0.0269(11) Uani 1 1 d .
N2 N 0.3333 0.6667 -0.2948(4) 0.039(2) Uani 1 3 d S
N3 N 0.005(3) 0.144(2) 0.1949(9) 0.165(14) Uiso 0.50 1 d PD
C1 C 0.4370(7) 0.1328(7) -0.0765(4) 0.047(2) Uani 1 1 d .
H1A H 0.3853 0.0580 -0.0894 0.071 Uiso 1 1 calc R
H1B H 0.4647 0.1307 -0.0373 0.071 Uiso 1 1 calc R
H1C H 0.4984 0.1670 -0.1042 0.071 Uiso 1 1 calc R
C2 C 0.4103(5) 0.2760(5) -0.1121(3) 0.0284(13) Uani 1 1 d .
H2 H 0.4691 0.2892 -0.1375 0.034 Uiso 1 1 calc R
C3 C 0.3623(5) 0.3454(5) -0.1192(2) 0.0222(12) Uani 1 1 d .
C4 C 0.2812(5) 0.3426(4) -0.0813(2) 0.0179(11) Uani 1 1 d .
C5 C 0.2376(5) 0.4111(5) -0.0947(3) 0.0226(12) Uani 1 1 d .
C6 C 0.2720(6) 0.4798(5) -0.1433(3) 0.0295(13) Uani 1 1 d .
H6 H 0.2399 0.5235 -0.1521 0.035 Uiso 1 1 calc R
C7 C 0.3544(6) 0.4840(5) -0.1790(3) 0.0331(15) Uani 1 1 d .
H7 H 0.3801 0.5328 -0.2116 0.040 Uiso 1 1 calc R
C8 C 0.3986(6) 0.4187(5) -0.1677(3) 0.0296(14) Uani 1 1 d .
H8 H 0.4543 0.4223 -0.1927 0.035 Uiso 1 1 calc R
C9 C 0.1433(5) 0.4937(5) -0.0478(3) 0.0319(14) Uani 1 1 d .
H9A H 0.2152 0.5593 -0.0419 0.048 Uiso 1 1 calc R
H9B H 0.0976 0.4816 -0.0130 0.048 Uiso 1 1 calc R
H9C H 0.1078 0.5039 -0.0823 0.048 Uiso 1 1 calc R
C10 C 0.0000 0.195(2) 0.2500 0.143(10) Uiso 1 2 d SD
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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 '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 Zn1 O1 180.00(17) . 7
O1 Zn1 O1 98.23(13) . 3
O1 Zn1 O1 81.77(13) 7 3
O1 Zn1 O1 81.77(13) . 8
O1 Zn1 O1 98.23(13) 7 8
O1 Zn1 O1 81.77(13) 3 8
O1 Zn1 O1 81.77(13) . 9
O1 Zn1 O1 98.23(13) 7 9
O1 Zn1 O1 180.0(2) 3 9
O1 Zn1 O1 98.23(13) 8 9
O1 Zn1 O1 98.23(13) . 2
O1 Zn1 O1 81.77(13) 7 2
O1 Zn1 O1 98.23(13) 3 2
O1 Zn1 O1 180.0(3) 8 2
O1 Zn1 O1 81.77(13) 9 2
O1 Zn1 Zn2 39.90(10) . 9
O1 Zn1 Zn2 140.10(10) 7 9
O1 Zn1 Zn2 137.32(10) 3 9
O1 Zn1 Zn2 95.92(10) 8 9
O1 Zn1 Zn2 42.68(10) 9 9
O1 Zn1 Zn2 84.08(10) 2 9
O1 Zn1 Zn2 140.10(10) . 3
O1 Zn1 Zn2 39.90(10) 7 3
O1 Zn1 Zn2 42.68(10) 3 3
O1 Zn1 Zn2 84.08(10) 8 3
O1 Zn1 Zn2 137.32(10) 9 3
O1 Zn1 Zn2 95.92(10) 2 3
Zn2 Zn1 Zn2 180.00(2) 9 3
O1 Zn1 Zn2 137.32(10) . 7
O1 Zn1 Zn2 42.68(10) 7 7
O1 Zn1 Zn2 84.08(10) 3 7
O1 Zn1 Zn2 140.10(10) 8 7
O1 Zn1 Zn2 95.92(10) 9 7
O1 Zn1 Zn2 39.90(10) 2 7
Zn2 Zn1 Zn2 119.157(4) 9 7
Zn2 Zn1 Zn2 60.843(4) 3 7
O1 Zn1 Zn2 84.08(10) . 8
O1 Zn1 Zn2 95.92(10) 7 8
O1 Zn1 Zn2 39.90(10) 3 8
O1 Zn1 Zn2 42.68(10) 8 8
O1 Zn1 Zn2 140.10(10) 9 8
O1 Zn1 Zn2 137.32(10) 2 8
Zn2 Zn1 Zn2 119.157(4) 9 8
Zn2 Zn1 Zn2 60.843(4) 3 8
Zn2 Zn1 Zn2 119.157(4) 7 8
O1 Zn1 Zn2 95.92(10) . 2
O1 Zn1 Zn2 84.08(10) 7 2
O1 Zn1 Zn2 140.10(10) 3 2
O1 Zn1 Zn2 137.32(10) 8 2
O1 Zn1 Zn2 39.90(10) 9 2
O1 Zn1 Zn2 42.68(10) 2 2
Zn2 Zn1 Zn2 60.843(4) 9 2
Zn2 Zn1 Zn2 119.157(4) 3 2
Zn2 Zn1 Zn2 60.843(4) 7 2
Zn2 Zn1 Zn2 180.000(12) 8 2
O1 Zn2 O2 114.68(16) 8 .
O1 Zn2 O2 79.99(15) 8 8
O2 Zn2 O2 161.53(9) . 8
O1 Zn2 N1 104.91(18) 8 .
O2 Zn2 N1 86.85(18) . .
O2 Zn2 N1 100.55(19) 8 .
O1 Zn2 O1 83.4(2) 8 .
O2 Zn2 O1 78.08(15) . .
O2 Zn2 O1 93.35(15) 8 .
N1 Zn2 O1 164.82(18) . .
O1 Zn2 O3 150.62(15) 8 8
O2 Zn2 O3 93.25(15) . 8
O2 Zn2 O3 70.89(15) 8 8
N1 Zn2 O3 84.60(19) . 8
O1 Zn2 O3 94.32(15) . 8
Zn2 O1 Zn1 98.15(16) 9 .
Zn2 O1 Zn2 99.30(15) 9 .
Zn1 O1 Zn2 95.04(15) . .
Zn2 O1 H1 119.7 9 .
Zn1 O1 H1 119.7 . .
Zn2 O1 H1 119.7 . .
C4 O2 Zn2 129.5(4) . .
C4 O2 Zn2 124.0(4) . 9
Zn2 O2 Zn2 101.50(16) . 9
C5 O3 C9 118.6(5) . .
C5 O3 Zn2 111.0(3) . 9
C9 O3 Zn2 125.7(4) . 9
C2 N1 C1 117.0(5) . .
C2 N1 Zn2 127.8(4) . .
C1 N1 Zn2 115.1(4) . .
O4 N2 O4 119.99(2) 2_665 3_565
O4 N2 O4 119.99(2) 2_665 .
O4 N2 O4 119.99(2) 3_565 .
O6 N3 O5 131(3) . .
O6 N3 C10 113(2) . .
O5 N3 C10 115(3) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 125.7(6) . .
N1 C2 H2 117.1 . .
C3 C2 H2 117.1 . .
C4 C3 C8 119.1(5) . .
C4 C3 C2 123.7(5) . .
C8 C3 C2 117.2(5) . .
O2 C4 C5 118.3(5) . .
O2 C4 C3 123.7(5) . .
C5 C4 C3 118.0(5) . .
O3 C5 C6 123.6(6) . .
O3 C5 C4 114.5(5) . .
C6 C5 C4 121.9(6) . .
C5 C6 C7 119.3(6) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C8 C7 C6 120.6(6) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C3 121.0(6) . .
C7 C8 H8 119.5 . .
C3 C8 H8 119.5 . .
O3 C9 H9A 109.5 . .
O3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 C10 N3 118(2) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.113(4) .
Zn1 O1 2.113(4) 7
Zn1 O1 2.113(4) 3
Zn1 O1 2.113(4) 8
Zn1 O1 2.113(4) 9
Zn1 O1 2.113(4) 2
Zn1 Zn2 3.1296(8) 9
Zn1 Zn2 3.1296(8) 3
Zn1 Zn2 3.1296(8) 7
Zn1 Zn2 3.1296(7) 8
Zn1 Zn2 3.1296(8) 2
Zn2 O1 2.028(4) 8
Zn2 O2 2.036(4) .
Zn2 O2 2.056(4) 8
Zn2 N1 2.080(5) .
Zn2 O1 2.130(4) .
Zn2 O3 2.413(4) 8
O1 Zn2 2.028(4) 9
O1 H1 1.0000 .
O2 C4 1.311(6) .
O2 Zn2 2.056(4) 9
O3 C5 1.379(7) .
O3 C9 1.420(7) .
O3 Zn2 2.413(4) 9
O4 N2 1.263(6) .
O5 N3 1.224(18) .
O6 N3 1.222(18) .
N1 C2 1.289(8) .
N1 C1 1.490(8) .
N2 O4 1.263(6) 2_665
N2 O4 1.263(6) 3_565
N3 C10 1.470(18) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.448(8) .
C2 H2 0.9500 .
C3 C4 1.415(8) .
C3 C8 1.421(8) .
C4 C5 1.412(8) .
C5 C6 1.387(8) .
C6 C7 1.393(10) .
C6 H6 0.9500 .
C7 C8 1.369(10) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 N3 1.470(18) 5
