#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:59:08 +0100 (mar 22 de mar de 2016) $
#$Revision: 178968 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/97/4119777.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_4119777
loop_
_publ_author_name
'Saul H. Lapidus'
'Gregory J. Halder'
'Peter J. Chupas'
'Karena W. Chapman'
_publ_contact_author_address
; 
X-ray Sciences Division
Argonne National Laboratory
Lemont, IL
USA
;
_publ_contact_author_name        'Karena Chapman'
_publ_section_title
;
 Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice
 Expansion in the Nonporous Molecular Framework Zn(CN)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7621
_journal_page_last               7628
_journal_paper_doi               10.1021/ja4012707
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C2 N2 Zn'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   8.21693(58)
_cell_length_b                   8.21693
_cell_length_c                   13.1705(17)
_cell_measurement_temperature    295
_cell_volume                     770.11(11)
_computing_cell_refinement       TOPAS
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'MAR345 imaging plate detector'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.615183
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       lon_1.43GPa
_pd_instr_location
;
1-BM, Advanced Photon Source, Argonne National Laboratory
;
_pd_meas_2theta_range_inc        0.007
_pd_meas_2theta_range_max        20.002
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        2287
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.007
_pd_proc_2theta_range_max        20.002
_pd_proc_2theta_range_min        4.0
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 11 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
?
;
_pd_proc_ls_prof_R_factor        0.01288
_pd_proc_ls_prof_wR_expected     0.03413
_pd_proc_ls_prof_wR_factor       0.02119
_pd_proc_wavelength              0.615183
_pd_spec_mounting
;
diamond anvil cell
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   0.621
_refine_ls_number_parameters     45
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja4012707_si_004_1.cif
_cod_data_source_block           lon_1.43GPa
_cod_original_cell_volume        770.11(18)
_cod_database_code               4119777
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -x+y, -z'
2 '-x, -x+y, z+1/2'
3 '-x, -y, -z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, -z+1/2'
6 '-x+y, -x, z'
7 '-x+y, y, -z+1/2'
8 '-x+y, y, z'
9 '-y, -x, -z+1/2'
10 '-y, -x, z'
11 '-y, x-y, -z+1/2'
12 '-y, x-y, z'
13 'y, -x+y, -z'
14 'y, -x+y, z+1/2'
15 'y, x, -z'
16 'y, x, z+1/2'
17 'x-y, -y, -z'
18 'x-y, -y, z+1/2'
19 'x-y, x, -z'
20 'x-y, x, z+1/2'
21 'x, y, -z+1/2'
22 'x, y, z'
23 'x, x-y, -z+1/2'
24 'x, x-y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zn1 Zn 4 0.3333333 0.6666667 0.58303(84) 1 3.53(25)
C1 C 0 0.46 0.92 -0.015 0.5 1.0(10)
N1 N 0 0.46 0.92 -0.015 0.5 0.9880621
C2 C 0 0.3333333 0.6666667 0.705 0.5 0.9880621
N2 N 0 0.3333333 0.6666667 0.705 0.5 0.9880621
