#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:59:08 +0100 (mar 22 de mar de 2016) $
#$Revision: 178968 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/97/4119779.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_4119779
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           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.48147(27)
_cell_length_b                   12.48147
_cell_length_c                   12.48147
_cell_measurement_temperature    295
_cell_volume                     1944.45(4)
_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       pyr_4.20GPa
_pd_instr_location
;
1-BM, Advanced Photon Source, Argonne National Laboratory
;
_pd_meas_2theta_range_inc        0.007
_pd_meas_2theta_range_max        23.096
_pd_meas_2theta_range_min        2.005
_pd_meas_number_of_points        3014
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.007
_pd_proc_2theta_range_max        23.096
_pd_proc_2theta_range_min        2.005
_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        0.01049
_pd_proc_ls_prof_wR_expected     0.03466
_pd_proc_ls_prof_wR_factor       0.0147
_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   0.424
_refine_ls_number_parameters     35
_refine_ls_weighting_details     calc
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja4012707_si_005_1.cif
_cod_data_source_block           pyr_4.20GPa
_cod_original_cell_volume        1944.45(13)
_cod_database_code               4119779
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -y, -z'
2 '-x, y+1/2, -z+1/2'
3 '-x+1/2, -y, z+1/2'
4 '-x+1/2, y+1/2, z'
5 '-y, -z, -x'
6 '-y, z+1/2, -x+1/2'
7 '-y+1/2, -z, x+1/2'
8 '-y+1/2, z+1/2, x'
9 '-z, -x, -y'
10 '-z, x+1/2, -y+1/2'
11 '-z+1/2, -x, y+1/2'
12 '-z+1/2, x+1/2, y'
13 'z, -x+1/2, y+1/2'
14 'z, x, y'
15 'z+1/2, -x+1/2, -y'
16 'z+1/2, x, -y+1/2'
17 'y, -z+1/2, x+1/2'
18 'y, z, x'
19 'y+1/2, -z+1/2, -x'
20 'y+1/2, z, -x+1/2'
21 'x, -y+1/2, z+1/2'
22 'x, y, z'
23 'x+1/2, -y+1/2, -z'
24 'x+1/2, y, -z+1/2'
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
C1 C 24 0.0488 0.3409 0.0681 1 10.89327
N1 N 24 0.0742 0.2594 0.0882 1 10.89327
C2 N 8 0.0262 0.0262 0.0262 0.5 10.89327
N2 C 8 0.0262 0.0262 0.0262 0.5 10.89327
Zn1 Zn 8 0.10819(18) 0.1081906 0.1081906 1 3.36(11)
Zn2 Zn 4 0.5 0.5 0.5 1 3.36(11)
