#------------------------------------------------------------------------------
#$Date: 2017-04-20 01:34:06 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/57/4345710.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_4345710
loop_
_publ_author_name
'Malaestean, Iurie L.'
'Kravtsov, Victor Ch'
'Lipkowski, Janusz'
'Cariati, Elena'
'Righetto, Stefania'
'Marinotto, Daniele'
'Forni, Alessandra'
'Fonari, Marina S.'
_publ_section_title
;
 Partial in Situ Reduction of Copper(II) Resulting in One-Pot Formation of
 2D Neutral and 3D Cationic Copper(I) Iodide-Pyrazine Coordination
 Polymers: Structure and Emissive Properties.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00290
_journal_year                    2017
_chemical_formula_moiety         'C8 H8 Cu I5 N4'
_chemical_formula_sum            'C8 H8 Cu I5 N4'
_chemical_formula_weight         858.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9011(8)
_cell_length_b                   14.8488(7)
_cell_length_c                   12.9302(6)
_cell_measurement_reflns_used    844
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3620
_cell_measurement_theta_min      3.4710
_cell_volume                     3629.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1825
_diffrn_reflns_point_group_measured_fraction_full 0.694
_diffrn_reflns_point_group_measured_fraction_max 0.693
_diffrn_reflns_theta_full        25.146
_diffrn_reflns_theta_max         25.146
_diffrn_reflns_theta_min         3.490
_exptl_absorpt_coefficient_mu    9.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.142
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
 Flack x determined using 250 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_coef       0.00086(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1129
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0314
_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)+(0.0376P)²+10.9346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.331
_reflns_Friedel_fraction_full    0.363
_reflns_Friedel_fraction_max     0.363
_reflns_number_gt                1041
_reflns_number_total             1129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00290_si_004.cif
_cod_data_source_block           Cupyz2I5
_cod_database_code               4345710
_shelx_shelxl_version_number     2014/7
_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'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.5000 0.5000 0.7240(2) 0.0425(6) Uani 1 2 d S T P
I1 I 0.72166(6) 0.48062(8) 0.20970(8) 0.0618(4) Uani 1 1 d . . .
I2 I 0.73230(6) 0.61005(8) 0.36792(8) 0.0557(4) Uani 1 1 d . . .
I3 I 0.7500 0.7500 0.54186(12) 0.0694(5) Uani 1 2 d S T P
N1 N 0.5711(5) 0.4240(7) 0.6461(8) 0.034(3) Uani 1 1 d . . .
N2 N 0.6807(5) 0.3281(7) 0.5531(8) 0.036(3) Uani 1 1 d . . .
C1 C 0.5999(7) 0.4491(10) 0.5550(11) 0.045(4) Uani 1 1 d . . .
H1 H 0.5829 0.5003 0.5218 0.054 Uiso 1 1 calc R U .
C2 C 0.6530(6) 0.4016(9) 0.5111(11) 0.038(3) Uani 1 1 d . . .
H2 H 0.6710 0.4215 0.4481 0.046 Uiso 1 1 calc R U .
C3 C 0.6514(7) 0.3025(10) 0.6440(11) 0.040(3) Uani 1 1 d . . .
H3 H 0.6681 0.2510 0.6769 0.047 Uiso 1 1 calc R U .
C4 C 0.5979(7) 0.3503(9) 0.6883(11) 0.043(4) Uani 1 1 d . . .
H4 H 0.5794 0.3303 0.7509 0.052 Uiso 1 1 calc R U .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N1 120.2(6) . 2_665
N1 Cu1 N2 98.2(4) . 3_655
N1 Cu1 N2 111.2(4) 2_665 3_655
N1 Cu1 N2 111.2(4) . 16_455
N1 Cu1 N2 98.2(4) 2_665 16_455
N2 Cu1 N2 119.4(6) 3_655 16_455
I1 I2 I3 177.81(5) . .
I2 I3 I2 86.21(6) . 14_665
C4 N1 C1 115.7(12) . .
C4 N1 Cu1 120.6(9) . .
C1 N1 Cu1 123.3(10) . .
C2 N2 C3 115.1(12) . .
C2 N2 Cu1 121.3(9) . 7_644
C3 N2 Cu1 122.8(9) . 7_644
N1 C1 C2 121.5(13) . .
N2 C2 C1 123.4(12) . .
N2 C3 C4 121.5(12) . .
N1 C4 C3 122.8(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.023(10) .
Cu1 N1 2.023(10) 2_665
Cu1 N2 2.026(10) 3_655
Cu1 N2 2.026(10) 16_455
I1 I2 2.8142(15) .
I2 I3 3.0803(16) .
I3 I2 3.0804(16) 14_665
N1 C4 1.325(17) .
N1 C1 1.350(16) .
N2 C2 1.327(16) .
N2 C3 1.354(16) .
N2 Cu1 2.026(10) 7_644
C1 C2 1.351(18) .
C3 C4 1.362(17) .
