#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/55/7035552.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_7035552
loop_
_publ_author_name
'Maini, L.'
'Braga, D.'
'Mazzeo, P. P.'
'Maschio, L.'
'Rérat, M'
'Manet, I.'
'Ventura, B.'
_publ_section_title
;
 Dual luminescence in solid CuI(piperazine): hypothesis of an emissive 1-D
 delocalized excited state.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13003
_journal_page_last               13006
_journal_paper_doi               10.1039/c5dt02204e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C4 H10 Cu2 I2 N2'
_chemical_formula_sum            'C4 H10 Cu2 I2 N2'
_chemical_formula_weight         467.02
_chemical_name_systematic        catena-(bis(m3-iodo)-(m2-piperazine)-copper(i))
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-03 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.725(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2363(6)
_cell_length_b                   15.390(1)
_cell_length_c                   7.0570(5)
_cell_measurement_reflns_used    612
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.9400
_cell_measurement_theta_min      3.5120
_cell_volume                     974.49(12)
_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_collection
;
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_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2112
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         3.54
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96612
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             848
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'triple layer'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       0.0039(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.5914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                965
_reflns_number_total             1083
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt02204e2.cif
_cod_data_source_block           cui_pip_lt_ac_rosso
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035550--7035552.cif.
;
_cod_original_cell_volume        974.49(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7035552
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'
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
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)
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
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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
