#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:36:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180046 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034034.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_7034034
loop_
_publ_author_name
'Bai, Shi-Qiang'
'Jiang, Lu'
'Young, David James'
'Hor, T. S. Andy'
_publ_section_title
;
 Luminescent [Cu4I4] aggregates and [Cu3I3]-cyclic coordination polymers
 supported by quinolyl-triazoles.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6075
_journal_page_last               6081
_journal_paper_doi               10.1039/c4dt03648d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C16 H18 Cu2 I2 N4'
_chemical_formula_weight         647.22
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-11-27 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                97.9620(10)
_cell_angle_beta                 96.1670(10)
_cell_angle_gamma                105.4290(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9132(4)
_cell_length_b                   9.2024(5)
_cell_length_c                   12.2475(6)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      33.24
_cell_measurement_theta_min      2.33
_cell_volume                     948.02(8)
_computing_cell_refinement       'Bruker DUO'
_computing_data_collection       'Bruker DUO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51585
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.291
_diffrn_reflns_theta_min         1.698
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.505
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.716
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         7269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0297P)²+0.4989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6253
_reflns_number_total             7269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03648d1.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7034031--7034037.cif.'
_cod_database_code               7034034
#BEGIN Tags that were not found in dictionaries:
_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   0.437
_shelx_estimated_absorpt_t_max   0.810
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.72609(3) 0.47530(3) 0.65268(2) 0.01878(5) Uani 1 1 d . .
Cu2 Cu 0.41861(3) 0.34551(3) 0.43079(2) 0.02052(6) Uani 1 1 d . .
I1 I 0.87139(2) 0.76178(2) 0.66460(2) 0.02020(4) Uani 1 1 d . .
I2 I 0.41245(2) 0.41442(2) 0.65442(2) 0.01641(3) Uani 1 1 d . .
N1 N 0.8354(2) 0.3674(2) 0.76096(14) 0.0164(3) Uani 1 1 d . .
N2 N 0.8004(2) 0.2132(2) 0.52463(14) 0.0175(3) Uani 1 1 d . .
N3 N 0.7094(2) 0.3064(2) 0.51659(14) 0.0178(3) Uani 1 1 d . .
N4 N 0.5835(2) 0.2314(2) 0.44286(14) 0.0162(3) Uani 1 1 d . .
C1 C 0.7293(3) 0.4778(3) 0.91356(19) 0.0252(4) Uani 1 1 d . .
H1A H 0.6824 0.5310 0.8652 0.030 Uiso 1 1 calc R U
C2 C 0.7120(3) 0.4946(3) 1.0248(2) 0.0328(6) Uani 1 1 d . .
H2A H 0.6519 0.5589 1.0523 0.039 Uiso 1 1 calc R U
C3 C 0.7817(3) 0.4183(3) 1.0977(2) 0.0354(6) Uani 1 1 d . .
H3A H 0.7698 0.4325 1.1743 0.042 Uiso 1 1 calc R U
C4 C 0.8663(3) 0.3241(3) 1.05986(19) 0.0315(6) Uani 1 1 d . .
H4A H 0.9130 0.2729 1.1100 0.038 Uiso 1 1 calc R U
C5 C 0.8853(3) 0.3018(3) 0.94558(18) 0.0217(4) Uani 1 1 d . .
C6 C 0.8169(2) 0.3813(2) 0.87206(16) 0.0177(4) Uani 1 1 d . .
C7 C 0.9708(3) 0.2058(3) 0.9019(2) 0.0276(5) Uani 1 1 d . .
H7A H 1.0161 0.1494 0.9486 0.033 Uiso 1 1 calc R U
C8 C 0.9888(3) 0.1935(3) 0.7918(2) 0.0253(4) Uani 1 1 d . .
H8A H 1.0475 0.1295 0.7615 0.030 Uiso 1 1 calc R U
C9 C 0.9192(2) 0.2768(2) 0.72377(17) 0.0180(4) Uani 1 1 d . .
C10 C 0.9467(2) 0.2680(3) 0.60346(17) 0.0234(4) Uani 1 1 d . .
H10A H 1.0053 0.3709 0.5918 0.028 Uiso 1 1 calc R U
H10B H 1.0127 0.1985 0.5883 0.028 Uiso 1 1 calc R U
C11 C 0.7349(2) 0.0780(3) 0.45580(17) 0.0188(4) Uani 1 1 d . .
H11A H 0.7757 -0.0076 0.4461 0.023 Uiso 1 1 calc R U
C12 C 0.5954(2) 0.0905(2) 0.40238(15) 0.0143(3) Uani 1 1 d . .
C13 C 0.4734(2) -0.0219(2) 0.31583(16) 0.0167(3) Uani 1 1 d . .
H13A H 0.3698 -0.0049 0.3239 0.020 Uiso 1 1 calc R U
H13B H 0.4680 -0.1264 0.3300 0.020 Uiso 1 1 calc R U
C14 C 0.5027(2) -0.0138(2) 0.19453(17) 0.0194(4) Uani 1 1 d . .
H14A H 0.4213 -0.1018 0.1456 0.023 Uiso 1 1 calc R U
C15 C 0.4789(3) 0.1321(3) 0.1595(2) 0.0301(5) Uani 1 1 d . .
H15A H 0.3747 0.1402 0.1727 0.045 Uiso 1 1 calc R U
H15B H 0.5601 0.2210 0.2031 0.045 Uiso 1 1 calc R U
H15C H 0.4866 0.1289 0.0800 0.045 Uiso 1 1 calc R U
C16 C 0.6622(3) -0.0334(3) 0.1762(2) 0.0286(5) Uani 1 1 d . .
H16A H 0.6724 -0.1283 0.1997 0.043 Uiso 1 1 calc R U
H16B H 0.6718 -0.0384 0.0969 0.043 Uiso 1 1 calc R U
H16C H 0.7454 0.0537 0.2200 0.043 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'
N N 0.0061 0.0033 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N3 92.61(7) . .
N1 Cu1 I1 113.86(5) . .
N3 Cu1 I1 124.18(5) . .
N1 Cu1 Cu2 163.88(5) . 2_666
N3 Cu1 Cu2 103.09(5) . 2_666
I1 Cu1 Cu2 59.907(9) . 2_666
N1 Cu1 I2 113.45(5) . .
N3 Cu1 I2 95.63(5) . .
I1 Cu1 I2 114.473(10) . .
Cu2 Cu1 I2 61.914(9) 2_666 .
N4 Cu2 I1 127.57(5) . 2_666
N4 Cu2 Cu1 155.45(5) . 2_666
I1 Cu2 Cu1 59.832(9) 2_666 2_666
N4 Cu2 I2 97.91(5) . 2_666
I1 Cu2 I2 113.594(10) 2_666 2_666
Cu1 Cu2 I2 60.977(9) 2_666 2_666
N4 Cu2 I2 96.75(5) . .
I1 Cu2 I2 106.688(11) 2_666 .
Cu1 Cu2 I2 103.056(11) 2_666 .
I2 Cu2 I2 113.355(10) 2_666 .
N4 Cu2 Cu2 103.43(5) . 2_666
I1 Cu2 Cu2 128.722(15) 2_666 2_666
Cu1 Cu2 Cu2 76.394(12) 2_666 2_666
I2 Cu2 Cu2 56.774(10) 2_666 2_666
I2 Cu2 Cu2 56.580(9) . 2_666
Cu1 I1 Cu2 60.261(9) . 2_666
Cu1 I2 Cu2 57.108(8) . 2_666
Cu1 I2 Cu2 79.453(9) . .
Cu2 I2 Cu2 66.646(10) 2_666 .
C9 N1 C6 118.15(18) . .
C9 N1 Cu1 120.53(14) . .
C6 N1 Cu1 121.24(14) . .
N3 N2 C11 110.92(16) . .
N3 N2 C10 118.16(17) . .
C11 N2 C10 130.91(18) . .
N4 N3 N2 107.22(16) . .
N4 N3 Cu1 127.78(14) . .
N2 N3 Cu1 118.41(12) . .
N3 N4 C12 109.41(16) . .
N3 N4 Cu2 113.28(13) . .
C12 N4 Cu2 137.00(14) . .
C2 C1 C6 119.7(2) . .
C1 C2 C3 120.9(2) . .
C4 C3 C2 120.6(2) . .
C3 C4 C5 120.3(2) . .
C7 C5 C4 122.8(2) . .
C7 C5 C6 118.1(2) . .
C4 C5 C6 119.1(2) . .
N1 C6 C1 119.13(19) . .
N1 C6 C5 121.5(2) . .
C1 C6 C5 119.3(2) . .
C8 C7 C5 119.7(2) . .
C7 C8 C9 119.2(2) . .
N1 C9 C8 123.2(2) . .
N1 C9 C10 118.13(18) . .
C8 C9 C10 118.6(2) . .
N2 C10 C9 112.75(17) . .
N2 C11 C12 105.15(18) . .
N4 C12 C11 107.29(17) . .
N4 C12 C13 122.86(17) . .
C11 C12 C13 129.85(18) . .
C12 C13 C14 114.69(16) . .
C16 C14 C15 112.2(2) . .
C16 C14 C13 111.92(18) . .
C15 C14 C13 111.25(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0726(17) .
Cu1 N3 2.0791(17) .
Cu1 I1 2.5855(3) .
Cu1 Cu2 2.5966(4) 2_666
Cu1 I2 2.7041(3) .
Cu2 N4 2.0253(17) .
Cu2 I1 2.5875(3) 2_666
Cu2 Cu1 2.5967(4) 2_666
Cu2 I2 2.7282(3) 2_666
Cu2 I2 2.7343(3) .
Cu2 Cu2 3.0009(6) 2_666
I1 Cu2 2.5874(3) 2_666
I2 Cu2 2.7282(3) 2_666
N1 C9 1.327(3) .
N1 C6 1.381(3) .
N2 N3 1.334(2) .
N2 C11 1.348(3) .
N2 C10 1.460(3) .
N3 N4 1.322(2) .
N4 C12 1.358(3) .
C1 C2 1.379(3) .
C1 C6 1.408(3) .
C2 C3 1.402(4) .
C3 C4 1.359(4) .
C4 C5 1.421(3) .
C5 C7 1.401(4) .
C5 C6 1.421(3) .
C7 C8 1.368(3) .
C8 C9 1.409(3) .
C9 C10 1.514(3) .
C11 C12 1.382(3) .
C12 C13 1.492(3) .
C13 C14 1.544(3) .
C14 C16 1.516(3) .
C14 C15 1.525(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C11 N2 N3 N4 0.4(2)
C10 N2 N3 N4 -178.56(17)
C11 N2 N3 Cu1 154.17(14)
C10 N2 N3 Cu1 -24.8(2)
N2 N3 N4 C12 -0.9(2)
Cu1 N3 N4 C12 -151.44(14)
N2 N3 N4 Cu2 173.79(12)
Cu1 N3 N4 Cu2 23.3(2)
C6 C1 C2 C3 0.7(4)
C1 C2 C3 C4 -0.9(4)
C2 C3 C4 C5 0.1(4)
C3 C4 C5 C7 -179.8(2)
C3 C4 C5 C6 1.0(3)
C9 N1 C6 C1 179.51(19)
Cu1 N1 C6 C1 -3.7(3)
C9 N1 C6 C5 0.1(3)
Cu1 N1 C6 C5 176.97(15)
C2 C1 C6 N1 -179.0(2)
C2 C1 C6 C5 0.4(3)
C7 C5 C6 N1 -1.1(3)
C4 C5 C6 N1 178.12(19)
C7 C5 C6 C1 179.5(2)
C4 C5 C6 C1 -1.2(3)
C4 C5 C7 C8 -177.8(2)
C6 C5 C7 C8 1.3(3)
C5 C7 C8 C9 -0.7(3)
C6 N1 C9 C8 0.6(3)
Cu1 N1 C9 C8 -176.28(16)
C6 N1 C9 C10 -176.86(18)
Cu1 N1 C9 C10 6.3(3)
C7 C8 C9 N1 -0.3(3)
C7 C8 C9 C10 177.1(2)
N3 N2 C10 C9 71.7(3)
C11 N2 C10 C9 -107.1(2)
N1 C9 C10 N2 -60.1(3)
C8 C9 C10 N2 122.4(2)
N3 N2 C11 C12 0.2(2)
C10 N2 C11 C12 179.1(2)
N3 N4 C12 C11 1.1(2)
Cu2 N4 C12 C11 -171.79(16)
N3 N4 C12 C13 -178.87(17)
Cu2 N4 C12 C13 8.2(3)
N2 C11 C12 N4 -0.8(2)
N2 C11 C12 C13 179.16(19)
N4 C12 C13 C14 91.8(2)
C11 C12 C13 C14 -88.2(3)
C12 C13 C14 C16 56.4(2)
C12 C13 C14 C15 -70.0(2)
