Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2
Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman; Journal of the American Chemical Society 135 (2013) 7621–7628; doi:10.1021/ja4012707

data_4119776
_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           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.26421(28)
_cell_length_b                   11.26421
_cell_length_c                   11.26421
_cell_measurement_temperature    295
_cell_volume                     1429.23(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     0.618323
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       dia_1.49GPa
_pd_instr_location
;
1-BM, Advanced Photon Source, Argonne National Laboratory
;
_pd_meas_2theta_range_inc        0.007
_pd_meas_2theta_range_max        21.998
_pd_meas_2theta_range_min        4.001
_pd_meas_number_of_points        2572
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.007
_pd_proc_2theta_range_max        21.998
_pd_proc_2theta_range_min        4.001
_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        0.00827
_pd_proc_ls_prof_wR_expected     0.03405
_pd_proc_ls_prof_wR_factor       0.01414
_pd_proc_wavelength              0.618323
_pd_spec_mounting
;
diamond anvil cell
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   0.415
_refine_ls_number_parameters     41
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja4012707_si_003_2.cif
_cod_data_source_block           dia_1.49GPa
_cod_original_cell_volume        1429.23(11)
_cod_original_sg_symbol_H-M      'F d -3 m : 2'
_cod_database_code               4119776