#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/28/7112802.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_7112802
loop_
_publ_author_name
'Martí-Rujas, Javier'
'Matsushita, Yoshitaka'
'Izumi, Fujio'
'Fujita, Makoto'
'Kawano, Masaki'
_publ_section_title
;
 Solid-liquid interface synthesis of microcrystalline porous coordination
 networks.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6515
_journal_page_last               6517
_journal_paper_doi               10.1039/c0cc01141j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C18 Br2 Cl N6 Zn1.5'
_chemical_formula_weight         1187.58
_chemical_name_common            Saddle-ClBr
_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                   29.902(3)
_cell_length_b                   12.891(1)
_cell_length_c                   12.747(1)
_cell_volume                     4913.5(7)
_diffrn_ambient_temperature      298
_diffrn_radiation_source         SPring-8
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.3
_pd_phase_name                   Saddle-ClBr
_refine_ls_R_factor_gt           0.0136
_refine_ls_wR_factor_gt          0.0183
_cod_data_source_file            c0cc01141j.txt
_cod_data_source_block           JK8_1_saddle_clbr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4913.51(95)
_cod_original_formula_sum        'C18 Cl1 Br2 N6 Zn1.5'
_cod_database_code               7112802
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
N1 1.0 0.3871(45) 1.176(12) -0.703(16) Biso 10.229 N
C2 1.0 0.3782(31) 1.267(31) -0.743(11) Biso 10.229 C
C3 1.0 0.4088(62) 1.176(18) -0.614(21) Biso 10.229 C
C4 1.0 0.3525(48) 1.270(22) -0.84(1) Biso 10.229 C
N5 1.0 0.3872(45) 1.359(13) -0.705(17) Biso 10.229 N
N6 1.0 0.4200(28) 1.261(21) -0.565(5) Biso 10.229 N
C7 1.0 0.419(7) 1.075(16) -0.560(18) Biso 10.229 C
C8 1.0 0.3532(45) 1.185(11) -0.908(13) Biso 10.229 C
C9 1.0 0.3232(72) 1.35(1) -0.855(11) Biso 10.229 C
C10 1.0 0.4083(64) 1.350(19) -0.613(23) Biso 10.229 C
C11 1.0 0.4489(73) 1.074(12) -0.475(16) Biso 10.229 C
C12 1.0 0.3956(53) 0.983(22) -0.586(11) Biso 10.229 C
C13 1.0 0.3240(66) 1.193(12) -0.991(11) Biso 10.229 C
C14 1.0 0.2946(45) 1.349(12) -0.939(15) Biso 10.229 C
C15 1.0 0.421(6) 1.448(14) -0.556(17) Biso 10.229 C
C16 1.0 0.453(5) 0.985(19) -0.418(11) Biso 10.229 C
C17 1.0 0.4041(66) 0.897(13) -0.520(17) Biso 10.229 C
N18 1.0 0.2959(31) 1.270(15) -1.0074(73) Biso 10.229 N
C19 1.0 0.4052(42) 1.544(16) -0.58(1) Biso 10.229 C
C20 1.0 0.447(7) 1.440(12) -0.464(14) Biso 10.229 C
N21 1.0 0.4311(57) 0.8972(84) -0.438(12) Biso 10.229 N
Zn22 0.500 0.25000 1.25000 -1.1221(21) Biso 10.229 Zn
C23 1.0 0.4164(53) 1.628(14) -0.515(13) Biso 10.229 C
C24 1.0 0.4568(44) 1.524(17) -0.401(12) Biso 10.229 C
Zn25 1.0 0.43177(39) 0.7538(16) -0.339(1) Biso 10.229 Zn
Cl26 0.500 0.25000 1.094(87) -1.189(51) Biso 10.229 Cl
Cl27 0.500 0.25000 1.405(87) -1.19(5) Biso 10.229 Cl
N28 1.0 0.4421(45) 1.6167(91) -0.427(11) Biso 10.229 N
Br29 1.0 0.49338(39) 0.75232(83) -0.2289(6) Biso 10.229 Br
Br30 1.0 0.36370(34) 0.71291(73) -0.26078(87) Biso 10.229 Br
