#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/59/4105936.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_4105936
loop_
_publ_author_name
'Javier Martí-Rujas'
'Nazrul Islam'
'Daisuke Hashizume'
'Fujio Izumi'
'Makoto Fujita'
'Masaki Kawano'
_publ_contact_author             'Masaki Kawano'
_publ_contact_author_email       mkawano@postech.ac.kr
_publ_section_title
;
 Dramatic Structural Rearrangements in Porous Coordination Networks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5853
_journal_page_last               5860
_journal_paper_doi               10.1021/ja109160a
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C36 Br6 N12 O Zn3'
_chemical_formula_weight         1318.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           RIETAN-FP
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.089(2)
_cell_length_b                   22.702(2)
_cell_length_c                   15.646(1)
_cell_volume                     8201.1(11)
_diffrn_ambient_temperature      100
_diffrn_radiation_source         SPring-8
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.3
_pd_phase_name                   'heated znbr2'
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_gt          0.0539
_cod_data_source_file            ja109160a_si_002_1.cif
_cod_data_source_block           2a
_cod_original_cell_volume        8201(1)
_cod_original_formula_sum        'C36 Br6 N12 Zn3 O'
_cod_database_code               4105936
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Zn1 1.0 -0.12164(84) 0.6025(8) 1.1025(11) Biso 0.405 Zn
Zn2 1.0 -0.62978(83) 0.53906(69) 0.7293(12) Biso 0.405 Zn
Zn3 1.0 0.1447(8) 0.11445(83) 1.050(1) Biso 0.405 Zn
Br1 1.0 -0.09168(51) 0.66178(62) 1.21635(82) Biso 0.405 Br
Br2 1.0 -0.05890(63) 0.60664(59) 0.98141(85) Biso 0.405 Br
Br3 1.0 -0.64993(56) 0.47622(65) 0.84364(92) Biso 0.405 Br
Br4 1.0 -0.70159(54) 0.59431(63) 0.66326(78) Biso 0.405 Br
Br5 1.0 0.18327(59) 0.14390(66) 0.91838(83) Biso 0.405 Br
Br6 1.0 0.13653(56) 0.01297(68) 1.10350(85) Biso 0.405 Br
Na1 1.0 -0.2016(43) 0.6323(45) 1.065(6) Biso 0.405 n
Ca1 1.0 -0.2381(48) 0.5987(56) 1.028(7) Biso 0.405 C
Cb2 1.0 -0.2865(42) 0.6162(54) 0.9958(73) Biso 0.405 C
Cc3 1.0 -0.301(6) 0.6793(56) 1.0053(78) Biso 0.405 C
Cb4 1.0 -0.2615(54) 0.7165(52) 1.0458(85) Biso 0.405 C
Ca5 1.0 -0.2137(57) 0.6942(53) 1.0763(76) Biso 0.405 C
Na2 1.0 -0.562(4) 0.583(4) 0.7786(58) Biso 0.405 n
Ca6 1.0 -0.5681(42) 0.643(5) 0.7600(72) Biso 0.405 C
Cb7 1.0 -0.5283(49) 0.6840(54) 0.7936(75) Biso 0.405 C
Cc8 1.0 -0.4798(55) 0.6594(59) 0.8542(79) Biso 0.405 C
Cb9 1.0 -0.4773(46) 0.6014(59) 0.8666(68) Biso 0.405 C
Ca10 1.0 -0.5194(51) 0.5639(55) 0.8271(77) Biso 0.405 C
Na3 1.0 -0.3928(43) 0.9776(38) 0.8587(58) Biso 0.405 n
Ca11 1.0 -0.3493(47) 0.9520(51) 0.9052(75) Biso 0.405 C
Cb12 1.0 -0.3513(48) 0.8942(58) 0.9227(63) Biso 0.405 C
Cc13 1.0 -0.4027(57) 0.8584(61) 0.8934(72) Biso 0.405 C
Cb14 1.0 -0.4452(49) 0.8811(53) 0.8533(74) Biso 0.405 C
Ca15 1.0 -0.4404(54) 0.9446(59) 0.8336(74) Biso 0.405 C
Cd16 1.0 -0.3488(54) 0.705(6) 0.9592(78) Biso 0.405 C
Nb7 1.0 -0.3920(42) 0.6682(35) 0.9301(61) Biso 0.405 n
Cd17 1.0 -0.4371(48) 0.696(6) 0.8920(79) Biso 0.405 C
Nb8 1.0 -0.4442(39) 0.7563(47) 0.8819(55) Biso 0.405 n
Cd18 1.0 -0.4012(55) 0.7864(55) 0.9110(71) Biso 0.405 C
Nb9 1.0 -0.3499(37) 0.7641(46) 0.9539(54) Biso 0.405 n
Na4 1.0 -0.1343(47) 0.5139(39) 1.1406(57) Biso 0.405 n
Ca19 1.0 -0.0817(47) 0.4795(56) 1.1030(72) Biso 0.405 C
Cb20 1.0 -0.0777(52) 0.4238(52) 1.1157(73) Biso 0.405 C
Cc21 1.0 -0.1246(55) 0.3970(61) 1.1627(75) Biso 0.405 C
Cb22 1.0 -0.1685(43) 0.4279(61) 1.1916(78) Biso 0.405 C
Ca23 1.0 -0.1704(44) 0.489(6) 1.1798(76) Biso 0.405 C
Na5 1.0 0.0605(38) 0.1500(43) 1.0559(52) Biso 0.405 n
Ca24 1.0 0.017(5) 0.1220(46) 1.099(7) Biso 0.405 C
Cb25 1.0 -0.0296(52) 0.1495(54) 1.1315(68) Biso 0.405 C
Cc26 1.0 -0.0334(52) 0.2118(52) 1.1171(78) Biso 0.405 C
Cb27 1.0 0.0124(53) 0.2420(46) 1.0697(72) Biso 0.405 C
Ca28 1.0 0.0574(53) 0.2128(57) 1.0428(75) Biso 0.405 C
Na6 1.0 -0.3040(35) 0.1522(44) 1.3700(54) Biso 0.405 n
Ca29 1.0 -0.3058(46) 0.2096(55) 1.3593(76) Biso 0.405 C
Cb30 1.0 -0.2635(64) 0.2423(52) 1.3124(78) Biso 0.405 C
Cc31 1.0 -0.2202(52) 0.2110(59) 1.2749(83) Biso 0.405 C
Cb32 1.0 -0.2194(46) 0.1484(58) 1.2840(73) Biso 0.405 C
Ca33 1.0 -0.2624(53) 0.1203(44) 1.3338(85) Biso 0.405 C
Cd34 1.0 -0.1261(54) 0.3271(58) 1.1745(82) Biso 0.405 C
Nb10 1.0 -0.0836(38) 0.2987(44) 1.1407(54) Biso 0.405 n
Cd35 1.0 -0.0835(58) 0.2426(66) 1.1493(74) Biso 0.405 C
Nb11 1.0 -0.1252(45) 0.2115(35) 1.1886(62) Biso 0.405 n
Cd36 1.0 -0.1697(53) 0.2445(59) 1.2218(91) Biso 0.405 C
Nb12 1.0 -0.1717(36) 0.3028(41) 1.2188(61) Biso 0.405 n
