#------------------------------------------------------------------------------
#$Date: 2017-12-10 21:13:10 +0100 (dom 10 de dic de 2017) $
#$Revision: 204140 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/78/7227898.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_7227898
loop_
_publ_author_name
'Zhao, Haishuang'
'Bodach, Alexander'
'Heine, Miriam'
'Krysiak, Yasar'
'Glinnemann, Jürgen'
'Alig, Edith'
'Fink, Lothar'
'Schmidt, Martin U.'
_publ_section_title
;
 4-Cyanopyridine, a versatile mono- and bidentate ligand. Crystal
 structures of related coordination polymers determined by X-ray powder
 diffraction
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2216
_journal_paper_doi               10.1039/C7CE00425G
_journal_volume                  19
_journal_year                    2017
_chemical_formula_iupac          'C12 H8 Cl2 N4 Ni'
_chemical_formula_moiety         'C12 H8 Cl2 N4 Ni'
_chemical_formula_structural     'C12 H8 Cl2 N4 Ni'
_chemical_formula_sum            'C12 H8 Cl2 N4 Ni'
_chemical_formula_weight         337.81
_chemical_name_common            Dichloro-bis(4-cyanopyridine)Nickel
_chemical_name_systematic        Dichloro-bis(4-cyanopyridine)Nickel
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_update_record
;
2017-02-28 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.474(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.4504(7)
_cell_length_b                   7.16668(19)
_cell_length_c                   3.58904(7)
_cell_measurement_temperature    298
_cell_volume                     679.71(3)
_computing_cell_refinement       'DASH (David  et al. , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'
_computing_data_reduction        'DASH (David et al., 2004)'
_computing_molecular_graphics    'MERCURY (Macrea et al.)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David et al., 2004)'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'lin psd'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54060
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.651
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        2
_pd_meas_scan_method             step
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_min        2
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
modified spherical harmonics( LIT?!)
;
_pd_proc_ls_prof_R_factor        0.02593
_pd_proc_ls_prof_wR_expected     0.02603
_pd_proc_ls_prof_wR_factor       0.03555
_pd_spec_mounting
;
Specimen was sealed in a 0.7 mm diameter borosilicate glass capillary 
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.366
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    1
_refine_ls_number_parameters     89
_refine_ls_number_restraints     35
_refine_ls_R_I_factor            0.00850
_refine_ls_weighting_details     w=1/σ(Yobs)²
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c7ce00425g2.cif
_cod_data_source_block           NiCl2_4-cypy_2
_cod_depositor_comments
'Adding full bibliography for 7227893--7227899.cif.'
_cod_database_code               7227898
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, y+1/2, -z+1/2'
4 '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
_atom_site_adp_type
N1 N 0 0.56874(10) 0.65321(38) 0.51740(74) 1 2.16264 Biso
Ni2 Ni 0 0.5 0.5 0.5 1 2.14709 Biso
C3 C 0 0.61383(11) 0.56784(42) 0.50065(85) 1 2.16264 Biso
C4 C 0 0.56669(11) 0.83741(40) 0.53591(98) 1 2.16264 Biso
Cl5 Cl 0 0.533260(57) 0.30019(19) 1.00257(49) 1 1.88279 Biso
C6 C 0 0.65970(11) 0.67098(40) 0.49980(80) 1 2.16264 Biso
H7 H 0 0.61497(62) 0.4344(22) 0.4909(61) 1 2.595168 Biso
C8 C 0 0.61033(11) 0.94663(41) 0.53761(92) 1 2.16264 Biso
H9 H 0 0.53496(63) 0.8971(23) 0.5489(85) 1 2.595168 Biso
C10 C 0 0.65685(11) 0.86232(42) 0.51714(87) 1 2.16264 Biso
H11 H 0 0.69414(62) 0.6129(23) 0.4968(63) 1 2.595168 Biso
H12 H 0 0.60936(65) 1.0854(22) 0.5552(66) 1 2.595168 Biso
C13 C 0 0.70258(13) 0.98299(57) 0.5121(10) 1 5.95662 Biso
N14 N 0 0.73595(14) 1.08091(62) 0.4846(14) 1 5.95662 Biso
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Table 6.1.1.4'
H H 'International Tables Vol C Table 6.1.1.4'
Ni Ni 'International Tables Vol C Table 6.1.1.4'
Cl Cl 'International Tables Vol C Table 6.1.1.4'
N N 'International Tables Vol C Table 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Ni2 Cl5 89.96(9)
C4 N1 C3 119.7(3)
H7 C3 N1 119.1(10)
H7 C3 C6 119.4(10)
N1 C3 C6 121.5(3)
H9 C4 N1 119.5(11)
H9 C4 C8 118.8(11)
N1 C4 C8 121.6(3)
H11 C6 C10 117.8(10)
H11 C6 C3 124.1(10)
C10 C6 C3 118.1(3)
H12 C8 C10 117.8(10)
H12 C8 C4 122.5(10)
C10 C8 C4 119.7(3)
C6 C10 C8 119.4(3)
C6 C10 C13 122.2(3)
C8 C10 C13 118.4(3)
N14 C13 C10 174.9(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni2 N1 2.123(3)
Ni2 Cl5 2.4374(16)
N1 C4 1.323(4)
N1 C3 1.344(4)
C3 H7 0.958(16)
C3 C6 1.421(4)
C4 H9 0.945(17)
C4 C8 1.395(4)
C6 H11 1.002(17)
C6 C10 1.375(4)
C8 H12 0.997(16)
C8 C10 1.376(4)
C10 C13 1.488(5)
C13 N14 1.135(6)
N14 C13 1.135(6)
