#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:35:20 +0100 (Sat 23 de Nov de 2019) $
#$Revision: 233302 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/57/7235762.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_7235762
loop_
_publ_author_name
'Galli, S.'
'Maspero, A.'
'Giacobbe, C.'
'Palmisano, G.'
'Nardo, L.'
'Comotti, A.'
'Bassanetti, I.'
'Sozzani, P.'
'Masciocchi, N.'
_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
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y+1/2, z'
'-x, y, z'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x, -y, -z'
'x, -y+1/2, z'
'x, y, z'
'x, y+1/2, -z'
'x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, y+1/2, 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
Ni1 Ni 4 0.25 0.25 0.25 1 8.0(12)
C1 C 8 0.5 0.03794132 0.03786226 1 10.0(12)
C2 C 16 0.4115416 0.0354031 -0.03026347 0.5 10.5(12)
H2 H 16 0.3510843 0.05959946 -0.05094713 0.5 10.5(12)
C3 C 8 0.5 0.07997702 0.07981037 1 10.0(12)
C4 C 8 0.5 0.1138239 0.1135868 1 10.0(12)
C5 C 8 0.5 0.1558596 0.1555349 1 10.0(12)
C6 C 16 0.6618034 0.1776797 0.1773094 1 10.0(12)
H6 H 16 0.7946716 0.1696665 0.169313 1 10.0(12)
N1 N 16 0.6 0.2129852 0.2125414 1 10.0(12)
C7 C 16 0.4115416 -0.002538219 -0.06812572 0.5 10.5(12)
H7 H 16 0.3510843 -0.004272973 -0.1146865 0.5 10.5(12)
C8 C 16 0.5884584 0.002538219 0.06812572 0.5 10.5(12)
H8 H 16 0.6489157 0.004272973 0.1146865 0.5 10.5(12)
C9 C 16 0.5884584 -0.0354031 0.03026347 0.5 10.5(12)
H9 H 16 0.6489157 -0.05959946 0.05094713 0.5 10.5(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
Ni Ni 'International Tables for Crystallography (Vol. IV)'
loop_
_diffrn_radiation_type
'Cu K\a'
loop_
_pd_proc_wavelength
1.540562
1.544390
