#------------------------------------------------------------------------------
#$Date: 2015-10-03 04:28:25 +0300 (Sat, 03 Oct 2015) $
#$Revision: 159556 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/11/2241174.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_2241174
loop_
_publ_author_name
'Barth, Eva Rebecca'
'Golz, Christopher'
'Knorr, Michael'
'Strohmann, Carsten'
_publ_section_title
;
 Crystal structure of
 di-μ-iodido-bis[bis(acetonitrile-κN)copper(I)]
;
_journal_coeditor_code           WM5208
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m189
_journal_page_last               m190
_journal_paper_doi               10.1107/S2056989015018149
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu2 I2 (C2 H3 N)4]'
_chemical_formula_moiety         'C8 H12 Cu2 I2 N4'
_chemical_formula_sum            'C8 H12 Cu2 I2 N4'
_chemical_formula_weight         545.10
_chemical_name_systematic
;
Di-μ-iodido-bis[bis(acetonitrile-κN)copper(I)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 116.957(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.669(3)
_cell_length_b                   14.367(5)
_cell_length_c                   7.944(3)
_cell_measurement_reflns_used    5543
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.050
_cell_measurement_theta_min      2.836
_cell_volume                     780.2(5)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18211
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.990
_diffrn_reflns_theta_min         2.836
_exptl_absorpt_coefficient_mu    6.664
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.177719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.702
_refine_ls_extinction_coef       0.0356(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0281P)²+0.2851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                1628
_reflns_number_total             1696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5208sup1.cif
_cod_data_source_block           I
_cod_database_code               2241174
_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.
;
_shelx_estimated_absorpt_t_min   0.176
_shelx_estimated_absorpt_t_max   0.349
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C C1 0.2924(4) 0.35511(17) 0.2436(4) 0.0327(5) Uani d 1
C C2 0.3602(5) 0.3046(2) 0.1258(5) 0.0477(7) Uani d 1
H H2A 0.3147 0.2400 0.1117 0.072 Uiso calc 1
H H2B 0.5035 0.3057 0.1851 0.072 Uiso calc 1
H H2C 0.3081 0.3341 0.0012 0.072 Uiso calc 1
C C3 0.5869(4) 0.43439(18) 0.8689(4) 0.0327(5) Uani d 1
C C4 0.7870(4) 0.4169(2) 1.0081(4) 0.0440(6) Uani d 1
H H4A 0.7881 0.3711 1.1000 0.066 Uiso calc 1
H H4B 0.8464 0.4750 1.0734 0.066 Uiso calc 1
H H4C 0.8617 0.3927 0.9451 0.066 Uiso calc 1
Cu Cu 0.17322(5) 0.46160(2) 0.52217(4) 0.03798(12) Uani d 1
I I -0.09223(2) 0.36402(2) 0.57402(3) 0.03945(11) Uani d 1
N N1 0.2374(3) 0.39446(16) 0.3335(3) 0.0386(5) Uani d 1
N N2 0.4306(3) 0.44856(16) 0.7589(3) 0.0402(5) 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'
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'
N N 0.0061 0.0033 '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
N1 C1 C2 . . 179.2(3)
C1 C2 H2A . . 109.5
C1 C2 H2B . . 109.5
C1 C2 H2C . . 109.5
H2A C2 H2B . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
N2 C3 C4 . . 179.4(3)
C3 C4 H4A . . 109.5
C3 C4 H4B . . 109.5
C3 C4 H4C . . 109.5
H4A C4 H4B . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
I Cu Cu . 3_566 57.78(3)
I Cu Cu 3_566 3_566 59.286(14)
I Cu I 3_566 . 117.06(2)
N1 Cu Cu . 3_566 129.99(7)
N1 Cu I . . 108.95(7)
N1 Cu I . 3_566 110.27(7)
N1 Cu N2 . . 100.47(10)
N2 Cu Cu . 3_566 129.41(8)
N2 Cu I . . 107.48(8)
N2 Cu I . 3_566 111.28(7)
Cu I Cu 3_566 . 62.94(2)
C1 N1 Cu . . 172.7(2)
C3 N2 Cu . . 167.0(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.454(4)
C1 N1 . 1.132(4)
C2 H2A . 0.9800
C2 H2B . 0.9800
C2 H2C . 0.9800
C3 C4 . 1.450(3)
C3 N2 . 1.137(3)
C4 H4A . 0.9800
C4 H4B . 0.9800
C4 H4C . 0.9800
Cu Cu 3_566 2.7482(11)
Cu I 3_566 2.6108(10)
Cu I . 2.6532(8)
Cu N1 . 2.022(2)
Cu N2 . 2.025(2)
I Cu 3_566 2.6108(10)

_cod_database_fobs_code 2241174
