#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:49:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179426 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/23/4332320.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332320
loop_
_publ_author_name
'Zhao, Shu-Bin'
'Wang, Rui-Yao'
'Wang, Suning'
_publ_section_title
;
 Dinuclear Cu(I) Complexes of 1,2,4,5-Tetra(7-azaindolyl)benzene: 
 Persistent 3-Coordinate Geometry, Luminescence, and Reactivity
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5830
_journal_page_last               5840
_journal_paper_doi               10.1021/ic060237h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C17 H11 Cu I3 N4'
_chemical_formula_weight         715.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.838(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9966(15)
_cell_length_b                   23.441(4)
_cell_length_c                   9.4998(16)
_cell_measurement_temperature    180(2)
_cell_volume                     1896.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_sigmaI/netI    0.2050
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12569
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    6.044
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          1.208
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0331P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                1950
_reflns_number_total             4473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060237hsup3.cif
_cod_data_source_block           sbza2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1896.1(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332320
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu -0.31677(17) 0.57752(6) -0.63964(16) 0.0289(4) Uani 1 1 d .
I1 I -0.10012(10) 0.56140(3) -0.39833(9) 0.0339(2) Uani 1 1 d .
I2 I -0.13030(10) 0.65454(3) -0.18343(9) 0.0356(2) Uani 1 1 d .
I3 I -0.15462(10) 0.74004(4) 0.01403(9) 0.0412(3) Uani 1 1 d .
N1 N -0.4078(11) 0.4422(4) -0.7148(10) 0.026(2) Uani 1 1 d .
N2 N -0.2974(11) 0.5228(4) -0.7980(10) 0.029(2) Uani 1 1 d .
N3 N -0.4698(11) 0.6417(4) -0.6991(10) 0.028(2) Uani 1 1 d .
N4 N -0.6551(11) 0.6039(4) -0.5863(10) 0.026(2) Uani 1 1 d .
C1 C -0.2266(13) 0.5386(5) -0.8979(12) 0.033(3) Uani 1 1 d .
H1A H -0.2010 0.5777 -0.9018 0.040 Uiso 1 1 calc R
C2 C -0.1886(14) 0.5011(6) -0.9959(12) 0.035(3) Uani 1 1 d .
H2A H -0.1333 0.5143 -1.0596 0.042 Uiso 1 1 calc R
C3 C -0.2320(13) 0.4458(6) -0.9982(12) 0.031(3) Uani 1 1 d .
H3A H -0.2125 0.4200 -1.0675 0.037 Uiso 1 1 calc R
C4 C -0.3040(13) 0.4271(5) -0.9004(12) 0.028(3) Uani 1 1 d .
C5 C -0.3643(14) 0.3747(5) -0.8650(14) 0.037(3) Uani 1 1 d .
H5A H -0.3621 0.3389 -0.9109 0.045 Uiso 1 1 calc R
C6 C -0.4248(13) 0.3849(5) -0.7551(13) 0.031(3) Uani 1 1 d .
H6A H -0.4724 0.3569 -0.7112 0.037 Uiso 1 1 calc R
C7 C -0.3363(13) 0.4678(5) -0.8053(12) 0.027(3) Uani 1 1 d .
C8 C -0.4456(15) 0.6850(5) -0.7801(12) 0.034(3) Uani 1 1 d .
H8A H -0.3512 0.6858 -0.8044 0.040 Uiso 1 1 calc R
C9 C -0.5550(16) 0.7296(5) -0.8310(12) 0.033(3) Uani 1 1 d .
H9A H -0.5354 0.7589 -0.8919 0.040 Uiso 1 1 calc R
C10 C -0.6883(16) 0.7308(5) -0.7934(13) 0.038(3) Uani 1 1 d .
H10A H -0.7608 0.7614 -0.8250 0.046 Uiso 1 1 calc R
C11 C -0.7162(14) 0.6881(5) -0.7108(12) 0.026(3) Uani 1 1 d .
C12 C -0.8380(15) 0.6723(5) -0.6484(13) 0.037(3) Uani 1 1 d .
H12A H -0.9303 0.6935 -0.6562 0.044 Uiso 1 1 calc R
C13 C -0.7972(15) 0.6231(5) -0.5788(13) 0.036(3) Uani 1 1 d .
H13A H -0.8583 0.6033 -0.5296 0.043 Uiso 1 1 calc R
C14 C -0.6045(14) 0.6448(4) -0.6670(11) 0.021(3) Uani 1 1 d .
C15 C -0.4561(13) 0.4688(5) -0.6046(12) 0.023(3) Uani 1 1 d .
C16 C -0.5325(15) 0.5199(5) -0.6407(14) 0.032(3) Uani 1 1 d .
C17 C -0.5792(12) 0.5509(4) -0.5398(11) 0.016(2) Uani 1 1 d .
H16A H -0.582(10) 0.530(3) -0.742(9) 0.00(2) Uiso 1 1 d .
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
N3 Cu1 N2 118.9(4) . .
N3 Cu1 C16 86.5(4) . .
N2 Cu1 C16 84.4(4) . .
N3 Cu1 I1 129.3(3) . .
N2 Cu1 I1 110.8(3) . .
C16 Cu1 I1 108.2(3) . .
Cu1 I1 I2 106.95(5) . .
I3 I2 I1 179.41(4) . .
C7 N1 C6 106.5(9) . .
C7 N1 C15 126.5(9) . .
C6 N1 C15 127.0(9) . .
C7 N2 C1 113.7(9) . .
C7 N2 Cu1 124.6(7) . .
C1 N2 Cu1 121.4(8) . .
C8 N3 C14 114.6(10) . .
C8 N3 Cu1 120.8(8) . .
C14 N3 Cu1 124.6(7) . .
C13 N4 C14 106.1(9) . .
C13 N4 C17 129.1(9) . .
C14 N4 C17 124.4(9) . .
N2 C1 C2 124.5(11) . .
C3 C2 C1 118.7(11) . .
C2 C3 C4 119.6(11) . .
C3 C4 C7 117.5(11) . .
C3 C4 C5 137.5(12) . .
C7 C4 C5 105.0(10) . .
C6 C5 C4 108.1(11) . .
C5 C6 N1 110.3(10) . .
N2 C7 N1 124.2(10) . .
N2 C7 C4 125.8(10) . .
N1 C7 C4 110.0(10) . .
N3 C8 C9 122.4(11) . .
C10 C9 C8 120.2(11) . .
C11 C10 C9 119.0(12) . .
C10 C11 C14 117.6(11) . .
C10 C11 C12 137.4(12) . .
C14 C11 C12 105.0(9) . .
C13 C12 C11 107.6(11) . .
C12 C13 N4 111.8(11) . .
N3 C14 N4 124.5(10) . .
N3 C14 C11 126.1(9) . .
N4 C14 C11 109.4(10) . .
C16 C15 C17 118.5(10) . 3_464
C16 C15 N1 117.0(10) . .
C17 C15 N1 124.4(10) 3_464 .
C15 C16 C17 122.0(11) . .
C15 C16 Cu1 98.9(8) . .
C17 C16 Cu1 97.5(8) . .
C16 C17 C15 119.5(10) . 3_464
C16 C17 N4 118.1(10) . .
C15 C17 N4 122.3(9) 3_464 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.994(9) .
Cu1 N2 2.027(9) .
Cu1 C16 2.361(12) .
Cu1 I1 2.5123(17) .
I1 I2 3.0605(12) .
I2 I3 2.8014(12) .
N1 C7 1.368(13) .
N1 C6 1.392(13) .
N1 C15 1.402(12) .
N2 C7 1.332(13) .
N2 C1 1.354(12) .
N3 C8 1.333(13) .
N3 C14 1.343(13) .
N4 C13 1.378(13) .
N4 C14 1.393(12) .
N4 C17 1.418(12) .
C1 C2 1.400(15) .
C2 C3 1.353(15) .
C3 C4 1.365(15) .
C4 C7 1.407(15) .
C4 C5 1.426(15) .
C5 C6 1.345(14) .
C8 C9 1.410(15) .
C9 C10 1.358(15) .
C10 C11 1.345(14) .
C11 C14 1.394(15) .
C11 C12 1.452(15) .
C12 C13 1.321(15) .
C15 C16 1.369(15) .
C15 C17 1.384(13) 3_464
C16 C17 1.373(14) .
C17 C15 1.384(13) 3_464
