#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:32:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178786 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/40/4104082.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_4104082
loop_
_publ_author_name
'Kazuaki Ohara'
'Javier Martí-Rujas'
'Tsuyoshi Haneda'
'Masaki Kawano'
'Daisuke Hashizume'
'Fujio Izumi'
'Makoto Fujita'
_publ_contact_author             'Masaki Kawano'
_publ_contact_author_email       mkawano@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Formation of a Thermally Stable, Porous Coordination Network via a
 Crystalline-to-Amorphous-to-Crystalline Phase Transition
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3860
_journal_page_last               3861
_journal_paper_doi               10.1021/ja9005145
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C18 I3 N6 Zn1.5'
_chemical_formula_weight         1558.062
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   30.360(1)
_cell_length_b                   12.7750(4)
_cell_length_c                   13.5826(4)
_cell_volume                     5268.0(3)
_diffrn_ambient_temperature      623
_diffrn_radiation_source         SPring-8
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.9948
_pd_phase_name                   ZnI2-heated
_refine_ls_R_factor_gt           0.0159
_refine_ls_wR_factor_gt          0.0209
_cod_data_source_file            ja9005145_si_002_1.cif
_cod_data_source_block           powder_phaseIII
_cod_original_cell_volume        5268.1(3)
_cod_original_sg_symbol_H-M      'P c c n '
_cod_database_code               4104082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y+1/2, z'
'x+1/2, y+1/2, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, z+1/2'
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
I1 1.0 0.74694(81) -0.08014(55) 0.33959(53) Biso 9.559 I
I2 1.0 0.50818(24) 0.2526(16) 1.26799(53) Biso 9.559 I
I3 1.0 0.64885(25) 0.27524(77) 1.23198(53) Biso 9.559 I
Zn1 0.500 0.75000 -0.25000 0.408(3) Biso 9.559 Zn
Zn2 1.0 0.57474(67) 0.2568(35) 1.1461(13) Biso 9.559 Zn
Cd1 1.0 0.593(11) -0.143(24) 0.897(33) Biso 9.559 C
Cc2 1.0 0.583(12) -0.053(26) 0.945(25) Biso 9.559 C
Cb3 1.0 0.61(1) 0.041(29) 0.922(16) Biso 9.559 C
Ca4 1.0 0.5966(88) 0.131(18) 0.985(26) Biso 9.559 C
Ca5 1.0 0.5499(84) 0.043(31) 1.078(22) Biso 9.559 C
Cb6 1.0 0.55(1) -0.055(26) 1.023(28) Biso 9.559 C
Cd7 1.0 0.6273(53) -0.228(41) 0.77(1) Biso 9.559 C
Cc8 1.0 0.655(6) -0.227(46) 0.6700(99) Biso 9.559 C
Cb9 1.0 0.67(1) -0.138(22) 0.630(32) Biso 9.559 C
Cb10 1.0 0.666(12) -0.319(23) 0.624(35) Biso 9.559 C
Ca11 1.0 0.692(13) -0.317(22) 0.539(33) Biso 9.559 C
Ca12 1.0 0.695(11) -0.145(26) 0.543(32) Biso 9.559 C
Ca13 1.0 0.5547(77) -0.506(34) 1.083(23) Biso 9.559 C
Cb14 1.0 0.56(1) -0.410(27) 1.022(28) Biso 9.559 C
Cc15 1.0 0.588(13) -0.404(26) 0.952(23) Biso 9.559 C
Cb16 1.0 0.6174(73) -0.490(31) 0.937(17) Biso 9.559 C
Ca17 1.0 0.6128(86) -0.579(28) 1.00(3) Biso 9.559 C
Cd18 1.0 0.595(11) -0.315(26) 0.901(33) Biso 9.559 C
Nb1 1.0 0.6170(73) -0.137(18) 0.802(25) Biso 9.559 N
Nb2 1.0 0.5825(41) -0.23(3) 0.9430(84) Biso 9.559 N
Nb3 1.0 0.6191(89) -0.318(21) 0.806(25) Biso 9.559 N
Na4 1.0 0.58(1) -0.583(18) 1.073(18) Biso 9.559 N
Na5 1.0 0.7063(43) -0.24(4) 0.50(1) Biso 9.559 N
Na6 1.0 0.5702(82) 0.128(19) 1.056(18) Biso 9.559 N
