Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)<sub>2</sub>] by Gas Adsorption.
Aubrey, Michael L.; Kapelewski, Matthew T.; Melville, Jonathan F.; Oktawiec, Julia; Presti, Davide; Gagliardi, Laura; Long, Jeffrey R.; Journal of the American Chemical Society 141 (2019) 5005–5013; doi:10.1021/jacs.9b00654

data_4129038
_publ_section_title
;
 Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of
 Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)<sub>2</sub>] by Gas
 Adsorption.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5005
_journal_page_last               5013
_journal_paper_doi               10.1021/jacs.9b00654
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C2 H Cu0.25 N Ni0.25 S, 0.201(C2), 0.806(H)'
_chemical_formula_sum            'C2.4 H1.81 Cu0.25 N Ni0.25 S'
_chemical_formula_weight         107.31
_chemical_name_common            CuNipdt2_C2H4
_space_group_IT_number           131
_space_group_name_Hall           '-P 4c 2'
_space_group_name_H-M_alt        'P 42/m m c'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      131
_symmetry_space_group_name_H-M   'P 42/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.8342(9)
_cell_length_b                   6.8342(9)
_cell_length_c                   16.0964(18)
_cell_measurement_temperature    298
_cell_volume                     751.80(16)
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Perkin Elmer a-Si Flat Panel'
_diffrn_measurement_device_type  custom
_diffrn_radiation_monochromator  'DCM Si(111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45212
_exptl_crystal_colour            black
_pd_char_colour                  black
_pd_instr_location
' Advanced Photon Source, Argonne National Laboratory'
_pd_meas_2theta_range_inc        0.006951
_pd_meas_2theta_range_max        18.171552
_pd_meas_2theta_range_min        0.80
_pd_meas_number_of_points        2500
_pd_proc_2theta_range_inc        0.006951
_pd_proc_2theta_range_max        17.00
_pd_proc_2theta_range_min        2.9
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.053
_pd_proc_ls_prof_wR_expected     0.019
_pd_proc_ls_prof_wR_factor       0.068
_pd_spec_mounting
;
packed powder in quartz glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.57
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    1
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.047
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            CuNipdt2_C2H4.cif
_cod_data_source_block           CuNipdt2_C2H4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (2 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (2 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        751.8(2)
_cod_original_formula_sum        'C2.40 H1.81 Cu0.25 N Ni0.25 S'
_cod_database_code               4129038