#------------------------------------------------------------------------------
#$Date: 2023-08-11 04:54:03 +0300 (Fri, 11 Aug 2023) $
#$Revision: 285619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312160.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312160
loop_
_publ_author_name
'Näther, Christian'
'Jess, Inke'
_publ_section_title
;
 Synthesis, crystal structure and thermal properties of
 di-μ-iodido-bis-[bis-(2-chloro-pyrazine-κN)copper(I)].
;
_journal_coeditor_code           JQ2025
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              167
_journal_page_last               171
_journal_paper_doi               10.1107/S2056989023001238
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cu2 I2 (C4 H3 Cl1 N2)4]'
_chemical_formula_moiety         'C16 H12 Cl4 Cu2 I2 N8'
_chemical_formula_sum            'C16 H12 Cl4 Cu2 I2 N8'
_chemical_formula_weight         839.02
_chemical_name_systematic
;
Di-μ-iodido-bis[bis(2-chloropyrazine-κN)copper(I)]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                108.932(9)
_cell_angle_beta                 101.922(10)
_cell_angle_gamma                111.088(9)
_cell_formula_units_Z            1
_cell_length_a                   7.5220(6)
_cell_length_b                   10.1067(8)
_cell_length_c                   10.1973(9)
_cell_measurement_reflns_used    6865
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.060
_cell_measurement_theta_min      2.481
_cell_volume                     636.62(13)
_computing_cell_refinement
;
X-Area (Stoe, 2008)
;
_computing_data_collection
;
X-Area (Stoe, 2008)
;
_computing_data_reduction
;
X-Area (Stoe, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.060
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    4.537
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Shape and X-Red 32; Stoe, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.912
_refine_ls_extinction_coef       0.043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016/6 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0731P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                2670
_reflns_number_total             3018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jq2025sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        636.62(11)
_cod_database_code               2312160
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.83699(6) 0.44607(6) 0.88784(5) 0.02577(15) Uani d 1 . .
I I1 1.13274(3) 0.38430(3) 0.84123(3) 0.02918(13) Uani d 1 . .
N N1 0.1826(5) -0.0235(4) 0.6635(5) 0.0382(8) Uani d 1 . .
C C1 0.2875(6) 0.0483(5) 0.8075(5) 0.0310(8) Uani d 1 . .
C C2 0.4784(6) 0.1784(5) 0.8761(5) 0.0273(7) Uani d 1 . .
H H2 0.545096 0.224589 0.980055 0.033 Uiso calc 1 . .
N N2 0.5673(4) 0.2377(4) 0.7947(4) 0.0240(6) Uani d 1 . .
C C3 0.4652(6) 0.1671(5) 0.6476(5) 0.0352(9) Uani d 1 . .
H H3 0.524713 0.206273 0.587078 0.042 Uiso calc 1 . .
C C4 0.2745(7) 0.0380(6) 0.5828(5) 0.0400(10) Uani d 1 . .
H H4 0.206856 -0.008357 0.478949 0.048 Uiso calc 1 . .
Cl Cl1 0.1760(2) -0.02696(16) 0.91711(16) 0.0573(4) Uani d 1 . .
N N11 0.6729(5) 0.7005(4) 0.5844(4) 0.0312(7) Uani d 1 . .
C C11 0.5985(6) 0.6885(4) 0.6870(4) 0.0271(8) Uani d 1 . .
C C12 0.6478(6) 0.6211(5) 0.7776(4) 0.0270(7) Uani d 1 . .
H H12 0.589696 0.617235 0.850384 0.032 Uiso calc 1 . .
N N12 0.7785(4) 0.5614(4) 0.7617(3) 0.0238(6) Uani d 1 . .
C C13 0.8562(5) 0.5723(5) 0.6574(4) 0.0267(7) Uani d 1 . .
H H13 0.948559 0.531426 0.643161 0.032 Uiso calc 1 . .
C C14 0.8049(6) 0.6421(5) 0.5694(5) 0.0311(8) Uani d 1 . .
H H14 0.864111 0.648491 0.497602 0.037 Uiso calc 1 . .
Cl Cl11 0.42309(19) 0.76067(15) 0.70711(14) 0.0455(3) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cu1 N12 . . 103.01(12) y
N2 Cu1 Cu1 . 2_767 130.55(9) ?
N12 Cu1 Cu1 . 2_767 126.35(9) ?
N2 Cu1 I1 . . 109.42(9) y
N12 Cu1 I1 . . 107.83(9) y
Cu1 Cu1 I1 2_767 . 61.554(19) ?
N2 Cu1 I1 . 2_767 107.58(9) y
N12 Cu1 I1 . 2_767 105.80(9) y
Cu1 Cu1 I1 2_767 2_767 60.06(2) ?
I1 Cu1 I1 . 2_767 121.61(2) y
Cu1 I1 Cu1 . 2_767 58.39(2) ?
C1 N1 C4 . . 115.1(4) ?
N1 C1 C2 . . 124.4(4) ?
N1 C1 Cl1 . . 117.0(3) ?
C2 C1 Cl1 . . 118.6(3) ?
N2 C2 C1 . . 119.7(4) ?
N2 C2 H2 . . 120.1 ?
C1 C2 H2 . . 120.1 ?
C2 N2 C3 . . 117.4(3) ?
C2 N2 Cu1 . . 122.7(3) ?
C3 N2 Cu1 . . 119.5(3) ?
N2 C3 C4 . . 121.4(4) ?
N2 C3 H3 . . 119.3 ?
C4 C3 H3 . . 119.3 ?
N1 C4 C3 . . 121.9(4) ?
N1 C4 H4 . . 119.0 ?
C3 C4 H4 . . 119.0 ?
C11 N11 C14 . . 115.8(3) ?
N11 C11 C12 . . 124.4(4) ?
N11 C11 Cl11 . . 116.8(3) ?
C12 C11 Cl11 . . 118.7(3) ?
N12 C12 C11 . . 119.8(3) ?
N12 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
C13 N12 C12 . . 116.9(3) ?
C13 N12 Cu1 . . 123.3(3) ?
C12 N12 Cu1 . . 119.7(3) ?
N12 C13 C14 . . 121.8(4) ?
N12 C13 H13 . . 119.1 ?
C14 C13 H13 . . 119.1 ?
N11 C14 C13 . . 121.3(4) ?
N11 C14 H14 . . 119.3 ?
C13 C14 H14 . . 119.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 . 2.070(3) y
Cu1 N12 . 2.078(3) y
Cu1 Cu1 2_767 2.5643(10) y
Cu1 I1 . 2.6093(5) y
Cu1 I1 2_767 2.6476(6) y
N1 C1 . 1.313(6) ?
N1 C4 . 1.342(6) ?
C1 C2 . 1.382(5) ?
C1 Cl1 . 1.735(4) ?
C2 N2 . 1.327(5) ?
C2 H2 . 0.9400 ?
N2 C3 . 1.335(5) ?
C3 C4 . 1.378(6) ?
C3 H3 . 0.9400 ?
C4 H4 . 0.9400 ?
N11 C11 . 1.302(6) ?
N11 C14 . 1.336(6) ?
C11 C12 . 1.380(5) ?
C11 Cl11 . 1.739(4) ?
C12 N12 . 1.336(5) ?
C12 H12 . 0.9400 ?
N12 C13 . 1.330(5) ?
C13 C14 . 1.384(6) ?
C13 H13 . 0.9400 ?
C14 H14 . 0.9400 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C3 H3 N11 2_666 0.94 2.68 3.241(5) 119.4
C13 H13 I1 . 0.94 3.24 3.872(4) 126.5

_cod_database_fobs_code 2312160
