#------------------------------------------------------------------------------
#$Date: 2023-12-01 15:23:56 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/29/7232987.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_7232987
loop_
_publ_author_name
'Heine, Miriam'
'Fink, Lothar'
'Schmidt, Martin U.'
_publ_section_title
;
 Coordination compounds built up from MIICl2 and 3-cyanopyridine: double
 chains, single chains and isolated complexes
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4305
_journal_paper_doi               10.1039/C9CE00412B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_iupac          'C6 H4 Cl2 N2 Ni'
_chemical_formula_moiety         'C6 H4 Cl2 N2 Ni'
_chemical_formula_structural     'C6 H4 Cl2 N2 Ni'
_chemical_formula_sum            'C6 H4 Cl2 N2 Ni'
_chemical_formula_weight         233.70
_chemical_name_common            Catena-bis-chloro-(3-cyanopyridine)nickelat(II)
_chemical_name_systematic
; 
catena-bis-chloro-(3-cyanopyridine)nickelat(II)
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.90267(41)
_cell_length_b                   3.532780(61)
_cell_length_c                   14.08069(37)
_cell_measurement_temperature    298
_cell_volume                     791.06(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, 2018)'
_computing_structure_solution    'DASH (David et al., 2004)'
_diffrn_ambient_temperature      298
_diffrn_detector                 STOE
_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     1.540598
_diffrn_source_target            STOE
_diffrn_source_type              STOE
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.962
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.2
_pd_meas_2theta_range_max        80
_pd_meas_2theta_range_min        3
_pd_meas_number_of_points        7700
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.2
_pd_proc_2theta_range_max        80
_pd_proc_2theta_range_min        3
_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(Coelho, 2018)
;
_pd_proc_ls_prof_R_factor        0.02896
_pd_proc_ls_prof_wR_expected     0.02235
_pd_proc_ls_prof_wR_factor       0.03961
_pd_spec_mounting
;
Specimen was measured in a boro silicate glass capillary (Hilgenberg).
;
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.772
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    1
_refine_ls_number_parameters     71
_refine_ls_number_restraints     29
_refine_ls_R_I_factor            1.8494
_refine_ls_weighting_details     w=1/σ(Yobs)²
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c9ce00412b9.cif
_cod_data_source_block           NiCl2(3-cypy)1
_cod_depositor_comments
'Adding full bibliography for 7232977--7232987.cif.'
_cod_original_cell_volume        791.062(32)
_cod_original_sg_symbol_H-M      'P  n m a'
_cod_database_code               7232987
loop_
_symmetry_equiv_pos_as_xyz
'-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, -y+1/2, z'
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -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_U_iso_or_equiv
N1 N 0 0.38823(23) 0.25 0.71487(25) 1 1.24075 0.01571
Ni2 Ni 0 0.48374(10) 0.25 0.61131(11) 1 1.24075 0.01571
C3 C 0 0.40647(19) 0.25 0.80586(22) 1 1.24075 0.01571
C4 C 0 0.30985(19) 0.25 0.68245(22) 1 1.24075 0.01571
Cl5 Cl 0 0.55995(14) 0.75 0.69214(20) 1 1.24075 0.01571
Cl6 Cl 0 0.41173(13) 0.75 0.52102(17) 1 1.24075 0.01571
H7 H 0 0.46632(75) 0.25 0.82680(90) 1 1.4889 0.01886
C8 C 0 0.34189(20) 0.25 0.87133(22) 1 1.24075 0.01571
C9 C 0 0.24368(19) 0.25 0.74574(21) 1 1.24075 0.01571
H10 H 0 0.29936(75) 0.25 0.6121(10) 1 1.4889 0.01886
C11 C 0 0.36517(30) 0.25 0.96962(23) 1 1.24075 0.01571
C12 C 0 0.25955(19) 0.25 0.84457(21) 1 1.24075 0.01571
H13 H 0 0.18628(75) 0.25 0.71957(98) 1 1.4889 0.01886
N14 N 0 0.39487(31) 0.25 1.04463(29) 1 1.24075 0.01571
H15 H 0 0.21515(71) 0.25 0.89448(95) 1 1.4889 0.01886
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
Ni2 N1 C3 121.1(2)
Ni2 N1 C4 116.1(3)
C3 N1 C4 122.87(33)
N1 Ni2 Cl5 92.04(10)
N1 Ni2 Cl6 91.27(10)
Cl5 Ni2 Cl6 87.25(6)
N1 C3 H7 119.97(77)
N1 C3 C8 119.16(30)
H7 C3 C8 120.88(76)
N1 C4 C9 119.62(30)
N1 C4 H10 119.67(76)
C9 C4 H10 120.70(75)
C3 C8 C11 116.94(31)
C3 C8 C12 122.03(28)
C11 C8 C12 121.03(31)
C4 C9 C12 119.98(28)
C4 C9 H13 117.76(87)
C12 C9 H13 122.26(87)
C8 C11 N14 170.88(49)
C8 C12 C9 116.33(27)
C8 C12 H15 119.08(77)
C9 C12 H15 124.57(76)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 Ni2 2.1055(39)
N1 C3 1.3136(46)
N1 C4 1.3274(47)
Ni2 Cl5 2.4258(21)
Ni2 Cl6 2.4592(19)
C3 H7 0.996(13)
C3 C8 1.3801(43)
C4 C9 1.3789(43)
C4 H10 1.005(14)
C8 C11 1.4327(46)
C8 C12 1.3626(43)
C9 C12 1.4143(42)
C9 H13 0.984(12)
C11 N14 1.1570(55)
C12 H15 0.996(13)
