# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_filter3
_database_code_depnum_ccdc_archive 'CCDC 1404771'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
catena-(bis(m3-iodo)-(m2-piperazine)-copper(i))
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         (C4H10Cu2I2N2)n
_chemical_formula_sum            'C4 H10 Cu2 I2 N2'
_chemical_formula_weight         467.02

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.209(2)
_cell_length_b                   15.433(3)
_cell_length_c                   7.0430(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.72(2)
_cell_angle_gamma                90.00
_cell_volume                     972.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    932
_cell_measurement_theta_min      3.5394
_cell_measurement_theta_max      28.8421

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    10.659
_exptl_absorpt_correction_T_min  0.17193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1782
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         28.91
_reflns_number_total             1051
_reflns_number_gt                908
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1752P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0055(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1051
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2319
_refine_ls_wR_factor_gt          0.2262
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8342(14) 0.3287(9) 0.0432(17) 0.012(2) Uani 1 1 d . . .
H1A H 0.8728 0.3811 -0.0030 0.015 Uiso 1 1 calc R . .
H1B H 0.8707 0.3264 0.1841 0.015 Uiso 1 1 calc R . .
C2 C 0.6091(11) 0.2477(8) 0.0449(18) 0.011(2) Uani 1 1 d . . .
H2A H 0.6359 0.2415 0.1859 0.013 Uiso 1 1 calc R . .
H2B H 0.5008 0.2482 0.0036 0.013 Uiso 1 1 calc R . .
I1 I 0.29097(8) 0.42148(6) -0.00015(10) 0.0120(5) Uani 1 1 d . . .
Cu1 Cu 0.58411(17) 0.43915(12) 0.1173(2) 0.0148(6) Uani 1 1 d . . .
N1 N 0.6663(12) 0.3323(8) -0.0068(14) 0.012(2) Uani 1 1 d . . .
H1 H 0.6357 0.3381 -0.1388 0.015 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.012(5) 0.007(6) 0.015(5) -0.005(5) -0.001(4) -0.003(5)
C2 0.008(4) 0.012(6) 0.015(6) -0.003(5) 0.005(4) 0.000(5)
I1 0.0122(6) 0.0131(7) 0.0107(7) -0.0003(3) 0.0028(4) -0.0012(3)
Cu1 0.0153(9) 0.0127(10) 0.0175(10) -0.0005(6) 0.0061(7) 0.0029(6)
N1 0.009(4) 0.019(6) 0.010(4) -0.006(4) 0.003(3) 0.007(5)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.484(17) 7_655 ?
C1 N1 1.504(13) . ?
C2 C1 1.484(17) 7_655 ?
C2 N1 1.484(18) . ?
I1 Cu1 2.6432(19) . ?
I1 Cu1 2.6609(19) 5_665 ?
I1 Cu1 2.6830(18) 2_655 ?
Cu1 N1 2.090(11) . ?
Cu1 I1 2.6609(19) 5_665 ?
Cu1 I1 2.6829(18) 2_655 ?
Cu1 Cu1 2.696(3) 2_655 ?
Cu1 Cu1 2.728(3) 5_665 ?

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
_geom_angle_publ_flag
C2 C1 N1 112.1(9) 7_655 . ?
C1 C2 N1 114.5(10) 7_655 . ?
Cu1 I1 Cu1 61.90(7) . 5_665 ?
Cu1 I1 Cu1 60.82(6) . 2_655 ?
Cu1 I1 Cu1 96.64(5) 5_665 2_655 ?
N1 Cu1 I1 103.4(3) . . ?
N1 Cu1 I1 106.4(3) . 5_665 ?
I1 Cu1 I1 118.10(7) . 5_665 ?
N1 Cu1 I1 103.2(3) . 2_655 ?
I1 Cu1 I1 117.81(6) . 2_655 ?
I1 Cu1 I1 106.25(6) 5_665 2_655 ?
N1 Cu1 Cu1 127.9(3) . 2_655 ?
I1 Cu1 Cu1 60.32(6) . 2_655 ?
I1 Cu1 Cu1 125.22(4) 5_665 2_655 ?
I1 Cu1 Cu1 58.86(6) 2_655 2_655 ?
N1 Cu1 Cu1 120.0(3) . 5_665 ?
I1 Cu1 Cu1 59.37(6) . 5_665 ?
I1 Cu1 Cu1 58.73(7) 5_665 5_665 ?
I1 Cu1 Cu1 136.47(11) 2_655 5_665 ?
Cu1 Cu1 Cu1 94.74(9) 2_655 5_665 ?
C2 N1 C1 108.4(9) . . ?
C2 N1 Cu1 114.0(7) . . ?
C1 N1 Cu1 112.7(7) . . ?

_diffrn_measured_fraction_theta_max 0.814
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         4.952
_refine_diff_density_min         -2.778
_refine_diff_density_rms         0.811
_exptl_crystal_recrystallization_method 'triple layer'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_new
_database_code_depnum_ccdc_archive 'CCDC 1404772'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
catena-(bis(m3-iodo)-(m2-piperazine)-copper(i))
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H10 Cu2 I2 N2'
_chemical_formula_weight         467.02

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.255(3)
_cell_length_b                   15.294(3)
_cell_length_c                   7.076(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.45(3)
_cell_angle_gamma                90.00
_cell_volume                     974.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    612
_cell_measurement_theta_min      3.5120
_cell_measurement_theta_max      27.9400

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    10.640
_exptl_absorpt_correction_T_min  0.96612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2181
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         29.25
_reflns_number_total             1146
_reflns_number_gt                981
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0232P)²+3.3622P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1146
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3315(6) 0.6679(4) 0.0049(7) 0.0255(12) Uani 1 1 d . . .
H1 H 0.3611 0.6616 0.1361 0.031 Uiso 1 1 calc R . .
C1 C 0.3913(8) 0.7510(4) -0.0436(10) 0.0301(15) Uani 1 1 d . . .
H1A H 0.3678 0.7574 -0.1838 0.036 Uiso 1 1 calc R . .
H1B H 0.4987 0.7498 0.0010 0.036 Uiso 1 1 calc R . .
C2 C 0.1679(7) 0.6706(5) -0.0442(10) 0.0312(15) Uani 1 1 d . . .
H2A H 0.1301 0.6176 0.0024 0.037 Uiso 1 1 calc R . .
H2B H 0.1323 0.6724 -0.1844 0.037 Uiso 1 1 calc R . .
I1 I 0.70600(5) 0.57831(3) -0.00126(6) 0.02916(15) Uani 1 1 d . . .
Cu1 Cu 0.41481(11) 0.56172(6) -0.11768(13) 0.0361(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.029(3) 0.020(3) 0.027(3) -0.001(2) 0.006(2) 0.007(2)
C1 0.027(3) 0.024(3) 0.043(4) -0.001(3) 0.015(3) 0.001(3)
C2 0.027(4) 0.025(4) 0.042(4) -0.004(3) 0.008(3) 0.001(3)
I1 0.0334(3) 0.0276(3) 0.0264(2) 0.00014(17) 0.00683(17) -0.0013(2)
Cu1 0.0412(5) 0.0272(5) 0.0418(5) -0.0020(4) 0.0132(4) 0.0069(4)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.459(8) . ?
N1 C2 1.473(8) . ?
N1 Cu1 2.072(5) . ?
C1 C2 1.512(9) 7_565 ?
C2 C1 1.512(9) 7_565 ?
I1 Cu1 2.6407(14) . ?
I1 Cu1 2.6426(11) 5_665 ?
I1 Cu1 2.6800(13) 2_654 ?
Cu1 I1 2.6426(11) 5_665 ?
Cu1 I1 2.6800(13) 2_654 ?
Cu1 Cu1 2.7141(19) 2_654 ?
Cu1 Cu1 2.757(2) 5_665 ?

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
_geom_angle_publ_flag
C1 N1 C2 110.2(5) . . ?
C1 N1 Cu1 112.7(4) . . ?
C2 N1 Cu1 112.7(4) . . ?
N1 C1 C2 113.6(5) . 7_565 ?
N1 C2 C1 112.1(6) . 7_565 ?
Cu1 I1 Cu1 62.92(4) . 5_665 ?
Cu1 I1 Cu1 61.34(4) . 2_654 ?
Cu1 I1 Cu1 97.77(3) 5_665 2_654 ?
N1 Cu1 I1 104.25(15) . . ?
N1 Cu1 I1 105.99(16) . 5_665 ?
I1 Cu1 I1 117.08(4) . 5_665 ?
N1 Cu1 I1 103.78(15) . 2_654 ?
I1 Cu1 I1 117.48(4) . 2_654 ?
I1 Cu1 I1 106.78(4) 5_665 2_654 ?
N1 Cu1 Cu1 128.41(15) . 2_654 ?
I1 Cu1 Cu1 60.05(4) . 2_654 ?
I1 Cu1 Cu1 125.21(2) 5_665 2_654 ?
I1 Cu1 Cu1 58.62(4) 2_654 2_654 ?
N1 Cu1 Cu1 119.98(15) . 5_665 ?
I1 Cu1 Cu1 58.58(4) . 5_665 ?
I1 Cu1 Cu1 58.51(4) 5_665 5_665 ?
I1 Cu1 Cu1 135.95(5) 2_654 5_665 ?
Cu1 Cu1 Cu1 94.26(5) 2_654 5_665 ?

_diffrn_measured_fraction_theta_max 0.862
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.204
_exptl_crystal_recrystallization_method 'triple layer'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cui_pip_lt_ac_rosso
_database_code_depnum_ccdc_archive 'CCDC 1404773'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
catena-(bis(m3-iodo)-(m2-piperazine)-copper(i))
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H10 Cu2 I2 N2'
_chemical_formula_sum            'C4 H10 Cu2 I2 N2'
_chemical_formula_weight         467.02

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.2363(6)
_cell_length_b                   15.390(1)
_cell_length_c                   7.0570(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.725(8)
_cell_angle_gamma                90.00
_cell_volume                     974.49(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    612
_cell_measurement_theta_min      3.5120
_cell_measurement_theta_max      27.9400

_exptl_crystal_description       neddle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    10.636
_exptl_absorpt_correction_T_min  0.96612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2112
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         28.72
_reflns_number_total             1083
_reflns_number_gt                965
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.5914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0039(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1083
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1686(4) 0.6675(3) 0.9947(5) 0.0141(9) Uani 1 1 d . . .
H1 H 0.1386 0.6615 0.8629 0.017 Uiso 1 1 calc R . .
C2 C 0.3330(5) 0.6708(4) 1.0440(7) 0.0167(11) Uani 1 1 d . . .
H2A H 0.3711 0.6180 0.9982 0.020 Uiso 1 1 calc R . .
H2B H 0.3690 0.6730 1.1847 0.020 Uiso 1 1 calc R . .
C1 C 0.1075(5) 0.7514(4) 1.0451(8) 0.0186(11) Uani 1 1 d . . .
H1A H 0.1318 0.7578 1.1858 0.022 Uiso 1 1 calc R . .
H1B H -0.0003 0.7502 1.0004 0.022 Uiso 1 1 calc R . .
I1 I 0.20834(3) 0.42158(2) 0.99982(4) 0.01506(15) Uani 1 1 d . . .
Cu1 Cu 0.08424(7) 0.56118(5) 1.11745(9) 0.01845(19) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0165(19) 0.011(2) 0.0146(19) -0.0023(17) 0.0030(16) -0.0027(17)
C2 0.016(2) 0.008(3) 0.025(2) 0.001(2) 0.004(2) 0.001(2)
C1 0.017(2) 0.017(3) 0.024(3) 0.000(2) 0.009(2) -0.002(2)
I1 0.0170(2) 0.0128(2) 0.0153(2) -0.00028(12) 0.00370(13) 0.00090(12)
Cu1 0.0205(3) 0.0133(4) 0.0225(3) 0.0005(3) 0.0070(3) -0.0034(3)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.476(6) . ?
N1 C1 1.486(7) . ?
N1 Cu1 2.087(4) . ?
C2 C1 1.516(7) 7_567 ?
C1 C2 1.516(7) 7_567 ?
I1 Cu1 2.6451(7) 5_567 ?
I1 Cu1 2.6590(8) . ?
I1 Cu1 2.6829(7) 6_565 ?
Cu1 I1 2.6451(7) 5_567 ?
Cu1 I1 2.6829(7) 6_566 ?
Cu1 Cu1 2.7023(13) 2_557 ?
Cu1 Cu1 2.7371(14) 5_567 ?

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
_geom_angle_publ_flag
C2 N1 C1 110.0(4) . . ?
C2 N1 Cu1 113.2(3) . . ?
C1 N1 Cu1 112.4(3) . . ?
N1 C2 C1 112.6(4) . 7_567 ?
N1 C1 C2 113.1(4) . 7_567 ?
Cu1 I1 Cu1 62.13(3) 5_567 . ?
Cu1 I1 Cu1 60.95(3) 5_567 6_565 ?
Cu1 I1 Cu1 96.96(2) . 6_565 ?
N1 Cu1 I1 104.24(11) . 5_567 ?
N1 Cu1 I1 105.82(12) . . ?
I1 Cu1 I1 117.87(3) 5_567 . ?
N1 Cu1 I1 103.16(11) . 6_566 ?
I1 Cu1 I1 117.76(3) 5_567 6_566 ?
I1 Cu1 I1 106.32(3) . 6_566 ?
N1 Cu1 Cu1 128.36(12) . 2_557 ?
I1 Cu1 Cu1 60.21(3) 5_567 2_557 ?
I1 Cu1 Cu1 125.297(16) . 2_557 ?
I1 Cu1 Cu1 58.84(2) 6_566 2_557 ?
N1 Cu1 Cu1 120.17(11) . 5_567 ?
I1 Cu1 Cu1 59.18(2) 5_567 5_567 ?
I1 Cu1 Cu1 58.68(3) . 5_567 ?
I1 Cu1 Cu1 136.30(4) 6_566 5_567 ?
Cu1 Cu1 Cu1 94.66(3) 2_557 5_567 ?

_diffrn_measured_fraction_theta_max 0.850
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.268
_exptl_crystal_recrystallization_method 'triple layer'
_exptl_crystal_preparation       Luminescent
