#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:35:37 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233303 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/57/7235763.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_7235763
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 Zn'
_chemical_formula_structural     'Zn (C16 H8 N4)'
_chemical_formula_sum            'C16 H8 N4 Zn'
_chemical_formula_weight         321.7
_chemical_name_systematic
;
(1,4-bis(1H-pyrazol-4-ylethynyl)benzene)-(Zn(ii))
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.3033(36)
_cell_length_b                   26.4643(34)
_cell_length_c                   7.30733(63)
_cell_measurement_temperature    298
_cell_volume                     4893.2(10)
_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    13.77
_exptl_crystal_density_diffrn    0.87
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_pd_char_colour                  white
_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        0.051
_pd_proc_ls_prof_wR_expected     0.003
_pd_proc_ls_prof_wR_factor       0.071
_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              20
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c4ta01798f4.cif
_cod_data_source_block           Compound_ZnBPEB
_cod_original_sg_symbol_H-M      Cccm
_cod_database_code               7235763
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x, y, -z+1/2'
'-x, y, z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x, -y, -z+1/2'
'x, -y, z+1/2'
'x, y, -z'
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z'
'x+1/2, y+1/2, z'
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
Zn1 Zn 8 0 0.1463(3) 0.75 1 2.94(26)
C1 C 8 0.2961035 0.4332929 0 1 4.94(26)
C2 C 16 0.2956407 0.3965956 -0.13608 0.5 5.44(26)
H2 H 16 0.3218724 0.396898 -0.2290842 0.5 5.44(26)
C2a C 16 0.2577224 0.4328505 0.13608 0.5 5.44(26)
H2a H 16 0.2580387 0.4579314 0.2290842 0.5 5.44(26)
C3 C 8 0.3391391 0.4744406 0 1 4.94(26)
C4 C 8 0.3737911 0.5075725 0 1 4.94(26)
C5 C 8 0.4168267 0.5487202 0 1 4.94(26)
C6 C 16 0.4391657 0.5700793 -0.1505698 1 4.94(26)
H6 H 16 0.430962 0.5622354 -0.2742133 1 4.94(26)
N1 N 16 0.4753111 0.604639 -0.09305726 1 4.94(26)
C7 C 8 0.2184159 0.3590133 0 1 4.94(26)
C8 C 16 0.2188786 0.3957107 0.13608 0.5 5.44(26)
H8 H 16 0.192647 0.3954083 0.2290842 0.5 5.44(26)
C8a C 16 0.2567969 0.3594558 -0.13608 0.5 5.44(26)
H8a H 16 0.2564807 0.3343749 -0.2290842 0.5 5.44(26)
C9 C 8 0.1753803 0.3178656 0 1 4.94(26)
C10 C 8 0.1407283 0.2847337 0 1 4.94(26)
C11 C 8 0.09769268 0.243586 0 1 4.94(26)
C12 C 16 0.07535363 0.222227 0.1505698 1 4.94(26)
H12 H 16 0.08355739 0.2300709 0.2742133 1 4.94(26)
N2 N 16 0.0392083 0.1876673 0.09305726 1 4.94(26)
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)'
Zn Zn 'International Tables for Crystallography (Vol. IV)'
loop_
_diffrn_radiation_type
'Cu K\a'
loop_
_pd_proc_wavelength
1.540562
1.544390
