When long bis(pyrazolates) meet late transition metals: structure, stability and adsorption of metal‒organic frameworks featuring large parallel channels
Galli, S.; Maspero, A.; Giacobbe, C.; Palmisano, G.; Nardo, L.; Comotti, A.; Bassanetti, I.; Sozzani, P.; Masciocchi, N.; Journal of Materials Chemistry A 2 (2014) 12208–; doi:10.1039/C4TA01798F

data_7235762
_publ_section_title
;
 When long bis(pyrazolates) meet late transition metals: structure,
 stability and adsorption of metal--organic frameworks featuring large
 parallel channels
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              12208
_journal_paper_doi               10.1039/C4TA01798F
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C16 H8 N4 Ni'
_chemical_formula_structural     'Ni (C16 H8 N4)'
_chemical_formula_sum            'C16 H8 N4 Ni'
_chemical_formula_weight         314.95
_chemical_name_systematic
;
(1,4-bis(1H-pyrazol-4-ylethynyl)benzene)-(Ni(ii))
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8000(24)
_cell_length_b                   31.727(10)
_cell_length_c                   18.3560(33)
_cell_measurement_temperature    298
_cell_volume                     3960(2)
_computing_cell_refinement       'TOPAS-R (Bruker AXS, V 3.0, 2005, Germany)'
_computing_data_collection       'Bruker AXS Commander'
_computing_molecular_graphics
'Schakal99 (E.Keller Chem.Uns.Zeit, 1980,14,56)'
_computing_publication_material
;
TOPAS-R (Bruker AXS, V 3.0, 2005, Germany)
Schakal99 (E.Keller Chem.Uns.Zeit, 1980,14,56)
;
_computing_structure_refinement  'TOPAS-R (Bruker AXS, V 3.0, 2005, Germany)'
_computing_structure_solution    'TOPAS-R (Bruker AXS, V 3.0, 2005, Germany)'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Bruker Lynxeye linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_wavelength     1.5418
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.96
_exptl_crystal_density_diffrn    0.53
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_pd_char_colour                  'dark orange'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        4
_pd_meas_number_of_points        5051
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        4
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.053
_pd_proc_ls_prof_wR_expected     0.006
_pd_proc_ls_prof_wR_factor       0.074
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              10
_pd_spec_size_equat              10
_pd_spec_size_thick              0.1
_refine_ls_extinction_method     none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c4ta01798f3.cif
_cod_data_source_block           Compound_NiBPEB
_cod_original_cell_volume        3960.2(20)
_cod_original_sg_symbol_H-M      Imma
_cod_database_code               7235762