#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/14/4301437.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_4301437
loop_
_publ_author_name
'Man-Cheng Hu'
'Yan Wang'
'Quan-Guo Zhai'
'Shu-Ni Li'
'Yu-Cheng Jiang'
'Yong Zhang'
_publ_section_title
;
Synthesis, Crystal Structures, and Photoluminescent Properties of the
Cu(I)/X/α,ω-Bis(benzotriazole)alkane Hybrid Family (X = Cl, Br, I, and CN)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1449
_journal_page_last               1468
_journal_paper_doi               10.1021/ic801574k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C15 H14 Cl2 Cu2 N6'
_chemical_formula_sum            'C15 H14 Cl2 Cu2 N6'
_chemical_formula_weight         476.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.59(3)
_cell_angle_beta                 82.05(3)
_cell_angle_gamma                81.85(3)
_cell_formula_units_Z            2
_cell_length_a                   4.0289(8)
_cell_length_b                   14.208(3)
_cell_length_c                   14.533(3)
_cell_measurement_reflns_used    2783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      3.0177
_cell_measurement_theta_min      3.0177
_cell_volume                     806.8(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 99.2000
_diffrn_measured_fraction_theta_max 25.3491
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7837
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         25.3491
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.979
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.5800
_exptl_crystal_size_min          0.1400
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0943P)²+1.9445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                2393
_reflns_number_total             2914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801574k_si_004.cif
_cod_data_source_block           03
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        806.7(3)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4301437
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.6072(2) 1.37973(6) 1.48998(5) 0.0548(4) Uani 1 1 d . . .
Cu2 Cu 0.2374(2) 1.12027(6) 1.00989(6) 0.0452(3) Uani 1 1 d . . .
Cl1 Cl 1.0119(4) 1.28145(10) 1.48071(10) 0.0431(5) Uani 1 1 d . . .
Cl2 Cl -0.2501(3) 1.21839(10) 1.01942(10) 0.0395(4) Uani 1 1 d . . .
C1 C 0.3551(14) 1.4907(5) 1.1383(4) 0.0406(17) Uani 1 1 d . . .
H1A H 0.4163 1.4399 1.1038 0.049 Uiso 1 1 calc R . .
C2 C -0.1771(16) 0.8580(4) 1.3262(5) 0.049(2) Uani 1 1 d . . .
C3 C 0.0493(16) 0.9300(5) 1.3903(4) 0.048(2) Uani 1 1 d . . .
C4 C 0.2281(16) 1.5692(5) 1.1099(5) 0.0466(19) Uani 1 1 d . . .
H4A H 0.1857 1.5848 1.0476 0.056 Uiso 1 1 calc R . .
C5 C 0.1739(14) 1.6377(4) 1.2672(4) 0.0385(16) Uani 1 1 d . . .
H5A H 0.1039 1.6882 1.3016 0.046 Uiso 1 1 calc R . .
C6 C -0.2307(14) 0.8625(4) 1.2323(4) 0.0381(16) Uani 1 1 d . . .
H6A H -0.3455 0.8270 1.2016 0.046 Uiso 1 1 calc R . .
C7 C 0.1397(15) 1.6408(4) 1.1738(4) 0.0422(17) Uani 1 1 d . . .
H7A H 0.0414 1.6999 1.1459 0.051 Uiso 1 1 calc R . .
C8 C 0.2253(15) 1.0085(4) 1.3613(4) 0.0381(16) Uani 1 1 d . . .
H8A H 0.3348 1.0454 1.3919 0.046 Uiso 1 1 calc R . .
C9 C 0.1724(12) 1.0108(4) 1.2647(4) 0.0305(15) Uani 1 1 d . . .
C10 C 0.3964(12) 1.4885(4) 1.2346(4) 0.0271(14) Uani 1 1 d . . .
C11 C -0.0455(13) 0.9410(4) 1.2020(4) 0.0320(15) Uani 1 1 d . . .
C12 C 0.4016(11) 1.2503(4) 1.2505(4) 0.0263(13) Uani 1 1 d . . .
H12A H 0.2397 1.2432 1.3064 0.032 Uiso 1 1 calc R . .
H12B H 0.2749 1.2750 1.1977 0.032 Uiso 1 1 calc R . .
C13 C 0.5636(12) 1.1595(3) 1.2373(4) 0.0278(14) Uani 1 1 d . . .
H13A H 0.6655 1.1315 1.2938 0.033 Uiso 1 1 calc R . .
H13B H 0.7459 1.1676 1.1866 0.033 Uiso 1 1 calc R . .
C14 C 0.6676(12) 1.3398(4) 1.2625(4) 0.0280(14) Uani 1 1 d . . .
H14A H 0.8223 1.3099 1.3073 0.034 Uiso 1 1 calc R . .
H14B H 0.8031 1.3539 1.2024 0.034 Uiso 1 1 calc R . .
C15 C 0.3102(13) 1.5584(4) 1.2983(4) 0.0289(14) Uani 1 1 d . . .
N1 N 0.5155(11) 1.4554(3) 1.3802(3) 0.0302(12) Uani 1 1 d . . .
N2 N 0.3846(11) 1.5365(3) 1.3872(3) 0.0315(12) Uani 1 1 d . . .
N4 N 0.1783(11) 1.0438(3) 1.1205(3) 0.0294(12) Uani 1 1 d . . .
N5 N -0.0384(11) 0.9649(3) 1.1134(3) 0.0306(12) Uani 1 1 d . . .
N6 N 0.3098(10) 1.0735(3) 1.2105(3) 0.0299(12) Uani 1 1 d . . .
N7 N 0.5262(10) 1.4259(3) 1.2894(3) 0.0275(12) Uani 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'
Cl Cl 0.1484 0.1585 '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'
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
N1 Cu1 Cl1 115.71(13) . . ?
N1 Cu1 N2 114.30(19) . 2_688 ?
Cl1 Cu1 N2 110.49(13) . 2_688 ?
N4 Cu2 Cl2 99.55(13) . . ?
N4 Cu2 Cl2 106.33(18) . 1_655 ?
Cl2 Cu2 Cl2 109.51(7) . 1_655 ?
Cu2 Cl2 Cu2 109.51(7) . 1_455 ?
C4 C1 C10 107.8(7) . . ?
C6 C2 C3 134.3(5) . . ?
C6 C2 C11 43.6(4) . . ?
C3 C2 C11 90.6(4) . . ?
C8 C3 C2 133.0(5) . . ?
C8 C3 C9 45.3(4) . . ?
C2 C3 C9 87.7(4) . . ?
C1 C4 C7 119.5(7) . . ?
C15 C5 C7 109.8(6) . . ?
C2 C6 C11 93.0(6) . . ?
C5 C7 C4 132.5(5) . . ?
C3 C8 C9 91.8(6) . . ?
N6 C9 C8 113.2(6) . . ?
N6 C9 C11 111.3(5) . . ?
C8 C9 C11 135.4(5) . . ?
N6 C9 C3 156.1(6) . . ?
C8 C9 C3 42.9(4) . . ?
C11 C9 C3 92.5(4) . . ?
N7 C10 C1 130.6(5) . . ?
N7 C10 C15 96.2(5) . . ?
C1 C10 C15 133.2(4) . . ?
N5 C11 C6 110.0(6) . . ?
N5 C11 C9 117.5(5) . . ?
C6 C11 C9 132.5(5) . . ?
N5 C11 N4 51.5(3) . . ?
C6 C11 N4 161.5(6) . . ?
C9 C11 N4 66.0(3) . . ?
N5 C11 C2 153.4(6) . . ?
C6 C11 C2 43.4(4) . . ?
C9 C11 C2 89.1(4) . . ?
N4 C11 C2 155.1(5) . . ?
C13 C12 C14 116.8(4) . . ?
C12 C13 N6 117.5(4) . . ?
N7 C14 C12 120.3(4) . . ?
C5 C15 N2 122.4(6) . . ?
C5 C15 C10 117.2(6) . . ?
N2 C15 C10 120.4(4) . . ?
C5 C15 N1 161.8(6) . . ?
N2 C15 N1 39.4(3) . . ?
C10 C15 N1 81.0(3) . . ?
N2 N1 N7 115.8(4) . . ?
N2 N1 Cu1 115.7(4) . . ?
N7 N1 Cu1 127.6(3) . . ?
N2 N1 C15 44.8(3) . . ?
N7 N1 C15 71.0(3) . . ?
Cu1 N1 C15 158.8(3) . . ?
N1 N2 C15 95.8(5) . . ?
N1 N2 Cu1 126.9(4) . 2_688 ?
C15 N2 Cu1 136.1(4) . 2_688 ?
N5 N4 N6 130.7(4) . . ?
N5 N4 Cu2 110.4(3) . . ?
N6 N4 Cu2 118.4(3) . . ?
N5 N4 C11 40.4(3) . . ?
N6 N4 C11 90.3(3) . . ?
Cu2 N4 C11 150.2(4) . . ?
C11 N5 N4 88.0(5) . . ?
C9 N6 N4 92.4(5) . . ?
C9 N6 C13 128.4(5) . . ?
N4 N6 C13 139.2(3) . . ?
C10 N7 C14 120.8(5) . . ?
C10 N7 N1 111.8(5) . . ?
C14 N7 N1 127.3(4) . . ?
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
Cu1 N1 1.824(4) . ?
Cu1 Cl1 1.9955(15) . ?
Cu1 N2 2.307(5) 2_688 ?
Cu2 N4 1.794(4) . ?
Cu2 Cl2 2.2431(17) . ?
Cu2 Cl2 2.681(2) 1_655 ?
Cl2 Cu2 2.681(2) 1_455 ?
C1 C4 1.193(8) . ?
C1 C10 1.427(9) . ?
C2 C6 1.400(10) . ?
C2 C3 1.886(12) . ?
C2 C11 2.036(7) . ?
C3 C8 1.384(10) . ?
C3 C9 2.030(7) . ?
C4 C7 1.463(10) . ?
C5 C15 1.225(7) . ?
C5 C7 1.377(10) . ?
C6 C11 1.407(8) . ?
C8 C9 1.443(9) . ?
C9 N6 1.230(6) . ?
C9 C11 1.829(10) . ?
C10 N7 1.204(6) . ?
C10 C15 1.442(8) . ?
C11 N5 1.275(7) . ?
C11 N4 1.965(7) . ?
C12 C13 1.390(6) . ?
C12 C14 1.819(8) . ?
C13 N6 1.820(8) . ?
C14 N7 1.367(6) . ?
C15 N2 1.344(7) . ?
C15 N1 1.898(6) . ?
N1 N2 1.212(6) . ?
N1 N7 1.443(7) . ?
N2 Cu1 2.307(5) 2_688 ?
N4 N5 1.539(8) . ?
N4 N6 1.613(8) . ?
