#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:01:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179876 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/72/7017295.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_7017295
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Grannas, Martin J.'
'Hudson, Timothy A.'
'Hughes, Steven A.'
'Pranoto, Naomi H.'
'Robson, Richard'
_publ_section_title
;
 Synthesis, structure and host-guest properties of
 (Et(4)N)(2)[Sn(iv)Ca(ii)(chloranilate)(4)], a new type of robust
 microporous coordination polymer with a 2D square grid structure.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12242
_journal_page_last               12247
_journal_paper_doi               10.1039/c1dt10962f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C40 H40 Ca Cl8 N2 O16 Sn'
_chemical_formula_weight         1247.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           97
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4 2'
_symmetry_space_group_name_H-M   'I 4 2 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            2
_cell_length_a                   11.9264(1)
_cell_length_b                   11.9264(1)
_cell_length_c                   20.0544(3)
_cell_measurement_reflns_used    3331
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.03
_cell_measurement_theta_min      3.15
_cell_volume                     2852.52(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4105
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.500(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0182
_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)+(0.0185P)²+0.8833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                1650
_reflns_number_total             1715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10962f.txt
_cod_data_source_block           shelxl1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      I422
_cod_database_code               7017295
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, -y, z'
'-x, y, -z'
'y, x, -z'
'y, -x, 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'
'-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'
'-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_assembly
_atom_site_disorder_group
O2 O -0.41799(10) 0.34245(10) 0.05812(5) 0.0128(3) Uani 1 1 d . . .
C2 C -0.28261(14) 0.19932(14) 0.06317(7) 0.0120(3) Uani 1 1 d . . .
C3 C -0.33655(14) 0.29211(13) 0.03395(7) 0.0107(3) Uani 1 1 d . . .
Sn1 Sn 0.0000 0.0000 0.0000 0.00826(8) Uani 1 8 d S . .
Cl1 Cl -0.33281(4) 0.14872(4) 0.13843(2) 0.01763(10) Uani 1 1 d . . .
N1 N 0.0000 0.0000 0.25408(12) 0.0146(5) Uani 1 4 d S . .
O1 O -0.13983(10) 0.06437(9) 0.05756(5) 0.0107(2) Uani 1 1 d . . .
C1 C -0.19162(13) 0.14852(14) 0.03338(7) 0.0101(3) Uani 1 1 d . . .
Ca1 Ca -0.5000 0.5000 0.0000 0.00763(16) Uani 1 8 d S . .
C4 C -0.0962(3) -0.0332(3) 0.20860(16) 0.0194(8) Uani 0.50 1 d P A 1
H4A H -0.1155 0.0318 0.1801 0.023 Uiso 0.50 1 calc PR A 1
H4B H -0.0704 -0.0943 0.1789 0.023 Uiso 0.50 1 calc PR A 1
C5 C -0.2011(13) -0.0716(17) 0.2442(5) 0.028(2) Uani 0.50 1 d P A 1
H5A H -0.2585 -0.0915 0.2113 0.042 Uiso 0.50 1 calc PR A 1
H5B H -0.2290 -0.0109 0.2727 0.042 Uiso 0.50 1 calc PR A 1
H5C H -0.1837 -0.1372 0.2718 0.042 Uiso 0.50 1 calc PR A 1
C6 C -0.0963(4) -0.0334(3) 0.29946(17) 0.0256(10) Uani 0.50 1 d P A 2
H6A H -0.0709 -0.0958 0.3283 0.031 Uiso 0.50 1 calc PR A 2
H6B H -0.1142 0.0309 0.3288 0.031 Uiso 0.50 1 calc PR A 2
C7 C -0.2023(15) -0.0693(19) 0.2646(5) 0.036(3) Uani 0.50 1 d P A 2
H7A H -0.2592 -0.0892 0.2978 0.054 Uiso 0.50 1 calc PR A 2
H7B H -0.1866 -0.1346 0.2363 0.054 Uiso 0.50 1 calc PR A 2
H7C H -0.2300 -0.0076 0.2368 0.054 Uiso 0.50 1 calc PR A 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
C3 O2 Ca1 120.30(10) . .
C1 C2 C3 121.65(14) . .
C1 C2 Cl1 119.76(13) . .
C3 C2 Cl1 118.59(13) . .
O2 C3 C2 125.14(14) . .
O2 C3 C3 116.38(9) . 8
C2 C3 C3 118.48(9) . 8
O2 C3 Ca1 40.32(8) . .
C2 C3 Ca1 165.46(11) . .
C3 C3 Ca1 76.06(3) 8 .
O1 Sn1 O1 138.54(6) 2 3
O1 Sn1 O1 145.87(6) 2 6
O1 Sn1 O1 73.54(3) 3 6
O1 Sn1 O1 73.54(3) 2 5
O1 Sn1 O1 74.86(6) 3 5
O1 Sn1 O1 138.54(6) 6 5
O1 Sn1 O1 74.86(6) 2 7
O1 Sn1 O1 73.54(3) 3 7
O1 Sn1 O1 115.68(6) 6 7
O1 Sn1 O1 79.47(6) 5 7
O1 Sn1 O1 115.68(6) 2 4
O1 Sn1 O1 79.47(6) 3 4
O1 Sn1 O1 74.86(6) 6 4
O1 Sn1 O1 73.54(3) 5 4
O1 Sn1 O1 145.87(6) 7 4
O1 Sn1 O1 79.47(6) 2 .
O1 Sn1 O1 115.68(6) 3 .
O1 Sn1 O1 73.54(3) 6 .
O1 Sn1 O1 145.87(6) 5 .
O1 Sn1 O1 73.54(3) 7 .
O1 Sn1 O1 138.54(6) 4 .
O1 Sn1 O1 73.54(3) 2 8
O1 Sn1 O1 145.87(6) 3 8
O1 Sn1 O1 79.47(6) 6 8
O1 Sn1 O1 115.68(6) 5 8
O1 Sn1 O1 138.54(6) 7 8
O1 Sn1 O1 73.54(3) 4 8
O1 Sn1 O1 74.86(6) . 8
C4 N1 C4 68.85(16) . 7
C4 N1 C4 68.85(16) . 6
C4 N1 C4 106.2(3) 7 6
C4 N1 C4 106.2(3) . 3
C4 N1 C4 68.85(16) 7 3
C4 N1 C4 68.85(16) 6 3
C4 N1 C6 179.9(3) . 3
C4 N1 C6 111.2(2) 7 3
C4 N1 C6 111.0(2) 6 3
C4 N1 C6 73.72(18) 3 3
C4 N1 C6 111.0(2) . 6
C4 N1 C6 179.9(3) 7 6
C4 N1 C6 73.72(18) 6 6
C4 N1 C6 111.2(2) 3 6
C6 N1 C6 68.96(17) 3 6
C4 N1 C6 73.72(18) . .
C4 N1 C6 111.0(2) 7 .
C4 N1 C6 111.2(2) 6 .
C4 N1 C6 179.9(3) 3 .
C6 N1 C6 106.4(3) 3 .
C6 N1 C6 68.96(17) 6 .
C4 N1 C6 111.2(2) . 7
C4 N1 C6 73.72(18) 7 7
C4 N1 C6 179.9(3) 6 7
C4 N1 C6 111.0(2) 3 7
C6 N1 C6 68.96(17) 3 7
C6 N1 C6 106.4(3) 6 7
C6 N1 C6 68.96(17) . 7
C1 O1 Sn1 116.68(9) . .
O1 C1 C2 124.24(14) . .
O1 C1 C1 115.88(8) . 8
C2 C1 C1 119.87(9) . 8
O2 Ca1 O2 149.44(6) 4_455 7_565
O2 Ca1 O2 132.28(6) 4_455 3_465
O2 Ca1 O2 76.56(2) 7_565 3_465
O2 Ca1 O2 66.65(5) 4_455 6_455
O2 Ca1 O2 122.36(5) 7_565 6_455
O2 Ca1 O2 76.56(2) 3_465 6_455
O2 Ca1 O2 78.00(6) 4_455 .
O2 Ca1 O2 76.56(2) 7_565 .
O2 Ca1 O2 122.36(5) 3_465 .
O2 Ca1 O2 76.56(2) 6_455 .
O2 Ca1 O2 122.36(5) 4_455 2_565
O2 Ca1 O2 66.65(5) 7_565 2_565
O2 Ca1 O2 78.00(6) 3_465 2_565
O2 Ca1 O2 149.44(6) 6_455 2_565
O2 Ca1 O2 132.28(6) . 2_565
O2 Ca1 O2 76.56(2) 4_455 8
O2 Ca1 O2 78.00(6) 7_565 8
O2 Ca1 O2 149.44(6) 3_465 8
O2 Ca1 O2 132.28(6) 6_455 8
O2 Ca1 O2 66.65(5) . 8
O2 Ca1 O2 76.56(2) 2_565 8
O2 Ca1 O2 76.56(2) 4_455 5_465
O2 Ca1 O2 132.28(6) 7_565 5_465
O2 Ca1 O2 66.65(5) 3_465 5_465
O2 Ca1 O2 78.00(6) 6_455 5_465
O2 Ca1 O2 149.44(6) . 5_465
O2 Ca1 O2 76.56(2) 2_565 5_465
O2 Ca1 O2 122.36(5) 8 5_465
O2 Ca1 C3 19.39(4) 4_455 4_455
O2 Ca1 C3 151.89(4) 7_565 4_455
O2 Ca1 C3 117.03(4) 3_465 4_455
O2 Ca1 C3 47.26(4) 6_455 4_455
O2 Ca1 C3 75.46(4) . 4_455
O2 Ca1 C3 137.72(4) 2_565 4_455
O2 Ca1 C3 93.26(4) 8 4_455
O2 Ca1 C3 74.91(4) 5_465 4_455
O2 Ca1 C3 47.26(4) 4_455 6_455
O2 Ca1 C3 137.72(4) 7_565 6_455
O2 Ca1 C3 93.26(4) 3_465 6_455
O2 Ca1 C3 19.39(4) 6_455 6_455
O2 Ca1 C3 74.91(4) . 6_455
O2 Ca1 C3 151.89(4) 2_565 6_455
O2 Ca1 C3 117.03(4) 8 6_455
O2 Ca1 C3 75.46(4) 5_465 6_455
C3 Ca1 C3 27.88(5) 4_455 6_455
O2 Ca1 C3 137.72(4) 4_455 2_565
O2 Ca1 C3 47.26(4) 7_565 2_565
O2 Ca1 C3 75.46(4) 3_465 2_565
O2 Ca1 C3 151.89(4) 6_455 2_565
O2 Ca1 C3 117.03(4) . 2_565
O2 Ca1 C3 19.39(4) 2_565 2_565
O2 Ca1 C3 74.91(4) 8 2_565
O2 Ca1 C3 93.26(4) 5_465 2_565
C3 Ca1 C3 155.63(5) 4_455 2_565
C3 Ca1 C3 166.66(5) 6_455 2_565
O2 Ca1 C3 151.89(4) 4_455 7_565
O2 Ca1 C3 19.39(4) 7_565 7_565
O2 Ca1 C3 74.91(4) 3_465 7_565
O2 Ca1 C3 137.72(4) 6_455 7_565
O2 Ca1 C3 93.26(4) . 7_565
O2 Ca1 C3 47.26(4) 2_565 7_565
O2 Ca1 C3 75.46(4) 8 7_565
O2 Ca1 C3 117.03(4) 5_465 7_565
C3 Ca1 C3 166.66(5) 4_455 7_565
C3 Ca1 C3 155.63(5) 6_455 7_565
C3 Ca1 C3 27.88(5) 2_565 7_565
C5 C4 N1 114.9(5) . .
C7 C6 N1 115.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C3 1.240(2) .
O2 Ca1 2.4179(12) .
C2 C1 1.379(2) .
C2 C3 1.408(2) .
C2 Cl1 1.7322(15) .
C3 C3 1.554(3) 8
C3 Ca1 3.2266(17) .
Sn1 O1 2.1686(11) 2
Sn1 O1 2.1686(11) 3
Sn1 O1 2.1686(11) 6
Sn1 O1 2.1686(11) 5
Sn1 O1 2.1686(11) 7
Sn1 O1 2.1686(11) 4
Sn1 O1 2.1686(11) .
Sn1 O1 2.1686(11) 8
N1 C4 1.518(4) .
N1 C4 1.518(4) 7
N1 C4 1.518(4) 6
N1 C4 1.518(4) 3
N1 C6 1.519(4) 3
N1 C6 1.519(4) 6
N1 C6 1.519(4) .
N1 C6 1.519(4) 7
O1 C1 1.274(2) .
C1 C1 1.524(3) 8
Ca1 O2 2.4179(12) 4_455
Ca1 O2 2.4179(12) 7_565
Ca1 O2 2.4179(12) 3_465
Ca1 O2 2.4179(12) 6_455
Ca1 O2 2.4179(12) 2_565
Ca1 O2 2.4179(12) 8
Ca1 O2 2.4179(12) 5_465
Ca1 C3 3.2266(17) 4_455
Ca1 C3 3.2266(17) 6_455
Ca1 C3 3.2266(17) 2_565
Ca1 C3 3.2266(17) 7_565
C4 C5 1.511(15) .
C6 C7 1.507(17) .
