#------------------------------------------------------------------------------
#$Date: 2023-12-01 15:23:56 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/29/7232982.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_7232982
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          'C12 H8 Cl2 Cu N4 '
_chemical_formula_moiety         'C12 H8 Cl2 Cu N4 '
_chemical_formula_structural     'C12 H8 Cl2 Cu N4 '
_chemical_formula_sum            'C12 H8 Cl2 Cu N4'
_chemical_formula_weight         342.67
_chemical_name_common            catena-dichloro-di(3-cyanopyridine)cuprat(II)
_chemical_name_systematic
; 
catena-dichloro-di(3-cyanopyridine)cuprat(II)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.3466(32)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.75604(10)
_cell_length_b                   13.46533(29)
_cell_length_c                   13.04425(51)
_cell_measurement_temperature    298
_cell_volume                     654.31(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 blue'
_exptl_crystal_density_diffrn    1.739
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        79.99
_pd_meas_2theta_range_min        3
_pd_meas_number_of_points        7700
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        79.99
_pd_proc_2theta_range_min        4
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     'no correction'
_pd_proc_ls_profile_function
;
modified spherical harmonics(Coelho, 2018)
;
_pd_proc_ls_prof_R_factor        0.02996
_pd_proc_ls_prof_wR_expected     0.03248
_pd_proc_ls_prof_wR_factor       0.03925
_pd_spec_mounting
;
Specimen was measured in a boro silicate glass capillary (Hilgenberg).
;
_pd_spec_mount_mode              transmission
_pd_spec_size_thick              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    2
_refine_ls_number_parameters     85
_refine_ls_number_restraints     29
_refine_ls_R_I_factor            0.9634
_refine_ls_weighting_details     w=1/σ(Yobs)²
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c9ce00412b4.cif
_cod_data_source_block           CuCl2(3-cypy)2
_cod_depositor_comments
'Adding full bibliography for 7232977--7232987.cif.'
_cod_original_cell_volume        654.314(34)
_cod_original_formula_sum        'C12 H8 Cl2 Cu N4 '
_cod_database_code               7232982
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, 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
_atom_site_U_iso_or_equiv
C1 C 0 -0.12662(50) -0.21087(19) -0.00476(17) 1 4.125(45) 0.05225
C2 C 0 -0.14778(60) -0.30922(19) 0.02576(19) 1 4.125(45) 0.05225
H3 H 0 -0.2094(33) -0.19282(63) -0.07646(77) 1 4.950(54) 0.06269
N4 N 0 0.00441(48) -0.14058(21) 0.06270(20) 1 4.125(45) 0.05225
C5 C 0 -0.03230(53) -0.33518(18) 0.12709(19) 1 4.125(45) 0.05225
C6 C 0 -0.28695(74) -0.38224(23) -0.04777(26) 1 4.125(45) 0.05225
C7 C 0 0.11920(52) -0.16235(19) 0.16185(20) 1 4.125(45) 0.05225
Cu8 Cu 0 0 0 0 1 4.125(45) 0.05225
C9 C 0 0.10220(64) -0.26010(20) 0.19575(18) 1 4.125(45) 0.05225
H10 H 0 -0.0452(36) -0.40579(70) 0.14982(71) 1 4.950(54) 0.06269
N11 N 0 -0.3996(15) -0.44024(28) -0.10871(31) 1 4.125(45) 0.05225
H12 H 0 0.2189(36) -0.10965(74) 0.21128(73) 1 4.950(54) 0.06269
Cl13 Cl 0 0.32685(57) -0.04698(13) -0.13019(16) 1 4.125(45) 0.05225
H14 H 0 0.1871(33) -0.2760(13) 0.26852(82) 1 4.950(54) 0.06269
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'
Cu Cu '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
C2 C1 H3 119.02(52)
C2 C1 N4 121.00(17)
H3 C1 N4 119.97(54)
C1 C2 C5 119.47(16)
C1 C2 C6 119.80(17)
C5 C2 C6 120.73(18)
C1 N4 C7 121.6(2)
C1 N4 Cu8 113.78(14)
C7 N4 Cu8 124.6(2)
C2 C5 C9 118.24(17)
C2 C5 H10 120.08(54)
C9 C5 H10 121.68(56)
C2 C6 N11 178.98(35)
N4 C7 C9 119.3(2)
N4 C7 H12 120.55(56)
C9 C7 H12 119.87(55)
N4 Cu8 Cl13 93.57(8)
C5 C9 C7 120.47(16)
C5 C9 H14 120.70(11)
C7 C9 H14 118.90(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.3880(35)
C1 H3 0.9777(99)
C1 N4 1.3424(35)
C2 C5 1.3823(34)
C2 C6 1.4255(39)
N4 C7 1.3423(35)
N4 Cu8 2.0613(28)
C5 C9 1.4014(34)
C5 H10 0.9989(99)
C6 N11 1.1554(49)
C7 C9 1.3927(37)
C7 H12 0.999(11)
Cu8 Cl13 2.3075(22)
C9 H14 0.985(11)
