#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:36:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180046 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034033.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_7034033
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            'C12 H10 Cu2 I2 N4'
_chemical_formula_weight         591.12
_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                94.0260(10)
_cell_angle_beta                 95.0450(10)
_cell_angle_gamma                115.8530(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2321(4)
_cell_length_b                   8.4671(4)
_cell_length_c                   11.9898(5)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.77
_cell_volume                     743.64(6)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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  0.0250
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31822
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.588
_diffrn_reflns_theta_min         1.718
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    7.004
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.006
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0134P)²+1.3280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4430
_reflns_number_total             4533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03648d1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7034031--7034037.cif.'
_cod_database_code               7034033
#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   0.199
_shelx_estimated_absorpt_t_max   0.640
_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 0.69746(4) 1.20861(3) 0.69698(2) 0.01397(5) Uani 1 1 d . .
Cu2 Cu 0.45797(4) 1.10575(4) 0.42559(2) 0.01584(6) Uani 1 1 d . .
I1 I 0.82119(2) 0.98227(2) 0.72375(2) 0.01671(4) Uani 1 1 d . .
I2 I 0.33779(2) 1.05774(2) 0.63385(2) 0.01281(4) Uani 1 1 d . .
N1 N 0.7965(2) 1.4225(2) 0.82210(15) 0.0140(3) Uani 1 1 d . .
N2 N 0.8793(3) 1.5395(2) 0.59623(15) 0.0144(3) Uani 1 1 d . .
N3 N 0.7619(3) 1.3690(2) 0.56788(16) 0.0148(3) Uani 1 1 d . .
N4 N 0.6521(3) 1.3588(2) 0.47734(15) 0.0141(3) Uani 1 1 d . .
C1 C 0.5863(3) 1.2469(3) 0.94253(19) 0.0181(4) Uani 1 1 d . .
H1A H 0.5430 1.1472 0.8868 0.022 Uiso 1 1 calc R U
C2 C 0.5130(3) 1.2322(3) 1.0419(2) 0.0223(5) Uani 1 1 d . .
H2A H 0.4193 1.1219 1.0546 0.027 Uiso 1 1 calc R U
C3 C 0.5754(4) 1.3790(4) 1.1256(2) 0.0245(5) Uani 1 1 d . .
H3A H 0.5221 1.3673 1.1936 0.029 Uiso 1 1 calc R U
C4 C 0.7122(4) 1.5383(4) 1.1093(2) 0.0232(5) Uani 1 1 d . .
H4A H 0.7540 1.6362 1.1662 0.028 Uiso 1 1 calc R U
C5 C 0.7917(3) 1.5575(3) 1.00788(18) 0.0170(4) Uani 1 1 d . .
C6 C 0.7263(3) 1.4105(3) 0.92282(18) 0.0149(4) Uani 1 1 d . .
C7 C 0.9343(3) 1.7176(3) 0.9871(2) 0.0200(4) Uani 1 1 d . .
H7A H 0.9823 1.8181 1.0425 0.024 Uiso 1 1 calc R U
C8 C 1.0030(3) 1.7274(3) 0.88652(19) 0.0178(4) Uani 1 1 d . .
H8A H 1.0992 1.8343 0.8715 0.021 Uiso 1 1 calc R U
C9 C 0.9292(3) 1.5764(3) 0.80559(18) 0.0139(4) Uani 1 1 d . .
C10 C 1.0123(3) 1.5861(3) 0.69728(19) 0.0171(4) Uani 1 1 d . .
H10A H 1.1091 1.7076 0.6968 0.020 Uiso 1 1 calc R U
H10B H 1.0698 1.5049 0.6949 0.020 Uiso 1 1 calc R U
C11 C 0.8478(3) 1.6416(3) 0.52448(18) 0.0164(4) Uani 1 1 d . .
H11A H 0.9118 1.7662 0.5257 0.020 Uiso 1 1 calc R U
C12 C 0.7012(3) 1.5234(3) 0.44873(18) 0.0157(4) Uani 1 1 d . .
H12A H 0.6443 1.5531 0.3868 0.019 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 93.14(7) . .
N1 Cu1 I1 115.40(5) . .
N3 Cu1 I1 122.16(6) . .
N1 Cu1 Cu2 167.27(5) . 2_676
N3 Cu1 Cu2 99.39(5) . 2_676
I1 Cu1 Cu2 59.244(10) . 2_676
N1 Cu1 I2 115.57(5) . .
N3 Cu1 I2 95.35(5) . .
I1 Cu1 I2 112.706(11) . .
Cu2 Cu1 I2 61.233(9) 2_676 .
N4 Cu2 I1 125.18(6) . 2_676
N4 Cu2 Cu1 157.10(5) . 2_676
I1 Cu2 Cu1 58.569(9) 2_676 2_676
N4 Cu2 I2 101.97(6) . 2_676
I1 Cu2 I2 110.857(11) 2_676 2_676
Cu1 Cu2 I2 59.765(9) 2_676 2_676
N4 Cu2 I2 93.56(5) . .
I1 Cu2 I2 107.995(11) 2_676 .
Cu1 Cu2 I2 106.844(12) 2_676 .
I2 Cu2 I2 116.941(11) 2_676 .
N4 Cu2 Cu2 104.86(6) . 2_676
I1 Cu2 Cu2 129.446(16) 2_676 2_676
Cu1 Cu2 Cu2 78.580(13) 2_676 2_676
I2 Cu2 Cu2 59.258(11) 2_676 2_676
I2 Cu2 Cu2 57.683(10) . 2_676
Cu1 I1 Cu2 62.186(10) . 2_676
Cu1 I2 Cu2 59.003(9) . 2_676
Cu1 I2 Cu2 80.083(9) . .
Cu2 I2 Cu2 63.058(11) 2_676 .
C9 N1 C6 118.25(19) . .
C9 N1 Cu1 120.17(15) . .
C6 N1 Cu1 121.58(15) . .
N3 N2 C11 111.18(19) . .
N3 N2 C10 117.84(18) . .
C11 N2 C10 130.94(19) . .
N4 N3 N2 107.45(18) . .
N4 N3 Cu1 127.11(14) . .
N2 N3 Cu1 117.39(14) . .
N3 N4 C12 108.50(18) . .
N3 N4 Cu2 112.39(14) . .
C12 N4 Cu2 139.08(16) . .
C2 C1 C6 120.1(2) . .
C1 C2 C3 120.8(2) . .
C4 C3 C2 120.4(2) . .
C3 C4 C5 120.3(2) . .
C7 C5 C4 122.7(2) . .
C7 C5 C6 118.0(2) . .
C4 C5 C6 119.3(2) . .
N1 C6 C1 119.1(2) . .
N1 C6 C5 121.7(2) . .
C1 C6 C5 119.2(2) . .
C8 C7 C5 119.6(2) . .
C7 C8 C9 119.1(2) . .
N1 C9 C8 123.3(2) . .
N1 C9 C10 117.93(19) . .
C8 C9 C10 118.6(2) . .
N2 C10 C9 113.08(18) . .
N2 C11 C12 104.11(19) . .
N4 C12 C11 108.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0764(18) .
Cu1 N3 2.0816(19) .
Cu1 I1 2.5582(3) .
Cu1 Cu2 2.6517(4) 2_676
Cu1 I2 2.6726(3) .
Cu2 N4 2.0450(19) .
Cu2 I1 2.5764(3) 2_676
Cu2 Cu1 2.6517(4) 2_676
Cu2 I2 2.7117(3) 2_676
Cu2 I2 2.7578(3) .
Cu2 Cu2 2.8604(6) 2_676
I1 Cu2 2.5764(3) 2_676
I2 Cu2 2.7117(3) 2_676
N1 C9 1.328(3) .
N1 C6 1.375(3) .
N2 N3 1.338(2) .
N2 C11 1.347(3) .
N2 C10 1.465(3) .
N3 N4 1.322(3) .
N4 C12 1.351(3) .
C1 C2 1.372(3) .
C1 C6 1.416(3) .
C2 C3 1.412(4) .
C3 C4 1.370(4) .
C4 C5 1.417(3) .
C5 C7 1.410(3) .
C5 C6 1.421(3) .
C7 C8 1.369(3) .
C8 C9 1.410(3) .
C9 C10 1.511(3) .
C11 C12 1.382(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 -0.3(2)
C10 N2 N3 N4 177.97(18)
C11 N2 N3 Cu1 -151.31(15)
C10 N2 N3 Cu1 26.9(2)
N2 N3 N4 C12 0.1(2)
Cu1 N3 N4 C12 147.52(16)
N2 N3 N4 Cu2 -178.23(13)
Cu1 N3 N4 Cu2 -30.8(2)
C6 C1 C2 C3 0.1(4)
C1 C2 C3 C4 -0.9(4)
C2 C3 C4 C5 0.4(4)
C3 C4 C5 C7 -179.2(2)
C3 C4 C5 C6 0.8(4)
C9 N1 C6 C1 -179.2(2)
Cu1 N1 C6 C1 1.6(3)
C9 N1 C6 C5 0.2(3)
Cu1 N1 C6 C5 -178.92(16)
C2 C1 C6 N1 -179.4(2)
C2 C1 C6 C5 1.1(4)
C7 C5 C6 N1 -1.0(3)
C4 C5 C6 N1 179.0(2)
C7 C5 C6 C1 178.5(2)
C4 C5 C6 C1 -1.6(3)
C4 C5 C7 C8 -179.2(2)
C6 C5 C7 C8 0.8(3)
C5 C7 C8 C9 0.1(4)
C6 N1 C9 C8 0.7(3)
Cu1 N1 C9 C8 179.90(17)
C6 N1 C9 C10 176.9(2)
Cu1 N1 C9 C10 -3.9(3)
C7 C8 C9 N1 -0.9(4)
C7 C8 C9 C10 -177.1(2)
N3 N2 C10 C9 -73.7(3)
C11 N2 C10 C9 104.1(3)
N1 C9 C10 N2 59.0(3)
C8 C9 C10 N2 -124.6(2)
N3 N2 C11 C12 0.3(2)
C10 N2 C11 C12 -177.6(2)
N3 N4 C12 C11 0.0(2)
Cu2 N4 C12 C11 177.72(18)
N2 C11 C12 N4 -0.2(2)
