#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:49:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180357 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/26/7202651.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_7202651
loop_
_publ_author_name
'Wang, Duo-Zhi'
'Liu, Chun-Sen'
'Li, Jian-Rong'
'Li, Lei'
'Zeng, Yong-Fei'
'Bu, Xian-He'
_publ_section_title
;
 New d10 metal?organic coordination polymers with
 9,10-bis(triazol-1-ylmethyl)anthracene (L): Syntheses, crystal
 structures, and luminescent properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              289
_journal_paper_doi               10.1039/b618015a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C20 H16 Cu I N6'
_chemical_formula_weight         530.84
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.877(10)
_cell_length_b                   8.045(3)
_cell_length_c                   10.222(4)
_cell_measurement_reflns_used    1520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1755
_cell_measurement_theta_min      3.3428
_cell_volume                     1881.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4561
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.821
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.436
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0794
_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)+(0.1101P)²+68.2606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2246
_reflns_number_gt                1295
_reflns_number_total             1652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618015a.txt
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7202651
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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.0000 -0.01692(14) 0.7500 0.0486(5) Uani 1 2 d S . .
Cu1 Cu 0.0000 0.2968(2) 0.7500 0.0361(6) Uani 1 2 d S . .
N1 N 0.0479(6) 0.4060(13) 0.6210(11) 0.062(3) Uani 1 1 d D . .
N2 N 0.0954(5) 0.5959(15) 0.5146(11) 0.067(4) Uani 1 1 d D . .
N3 N 0.1009(6) 0.4558(16) 0.4410(14) 0.071(4) Uani 1 1 d D . .
C1 C 0.0630(7) 0.5677(15) 0.6197(13) 0.068(4) Uani 1 1 d D . .
H1A H 0.0525 0.6463 0.6821 0.081 Uiso 1 1 calc R . .
C2 C 0.0721(8) 0.345(2) 0.5107(12) 0.075(5) Uani 1 1 d D . .
H2A H 0.0687 0.2341 0.4859 0.090 Uiso 1 1 calc R . .
C3 C 0.1228(7) 0.754(2) 0.4709(17) 0.065(4) Uani 1 1 d . . .
H3A H 0.1068 0.8455 0.5213 0.077 Uiso 1 1 calc R . .
H3B H 0.1134 0.7731 0.3796 0.077 Uiso 1 1 calc R . .
C4 C 0.1884(7) 0.751(2) 0.4873(15) 0.062(4) Uani 1 1 d . . .
C6 C 0.1995(6) 0.6697(16) 0.2518(13) 0.047(3) Uani 1 1 d . . .
H6A H 0.1590 0.6660 0.2444 0.056 Uiso 1 1 calc R . .
C7 C 0.2328(8) 0.647(3) 0.1436(16) 0.086(7) Uani 1 1 d . . .
H7A H 0.2157 0.6304 0.0621 0.103 Uiso 1 1 calc R . .
C8 C 0.2937(10) 0.648(3) 0.158(2) 0.104(8) Uani 1 1 d . . .
H8A H 0.3170 0.6336 0.0840 0.125 Uiso 1 1 calc R . .
C9 C 0.3187(7) 0.6689(19) 0.272(2) 0.071(5) Uani 1 1 d . . .
H9A H 0.3592 0.6616 0.2776 0.085 Uiso 1 1 calc R . .
C5 C 0.2245(7) 0.699(2) 0.3726(15) 0.067(5) Uani 1 1 d . . .
C10 C 0.2131(6) 0.798(2) 0.6112(16) 0.060(4) 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'
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
_geom_angle_publ_flag
N1 Cu1 N1 125.8(6) . 2_556 ?
N1 Cu1 I1 117.1(3) . . ?
N1 Cu1 I1 117.1(3) 2_556 . ?
C1 N1 C2 103.8(12) . . ?
C1 N1 Cu1 126.4(8) . . ?
C2 N1 Cu1 129.7(10) . . ?
C1 N2 N3 111.0(12) . . ?
C1 N2 C3 128.7(12) . . ?
N3 N2 C3 120.3(12) . . ?
C2 N3 N2 102.5(12) . . ?
N2 C1 N1 108.5(12) . . ?
N2 C1 H1A 125.8 . . ?
N1 C1 H1A 125.8 . . ?
N3 C2 N1 114.2(13) . . ?
N3 C2 H2A 122.9 . . ?
N1 C2 H2A 122.9 . . ?
N2 C3 C4 111.8(13) . . ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C10 C4 C5 123.2(14) . . ?
C10 C4 C3 118.9(15) . . ?
C5 C4 C3 117.8(13) . . ?
C7 C6 C5 121.3(14) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C6 C7 C8 118.3(15) . . ?
C6 C7 H7A 120.8 . . ?
C8 C7 H7A 120.8 . . ?
C9 C8 C7 121.7(17) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C8 C9 C10 123.2(15) . 7_566 ?
C8 C9 H9A 118.4 . . ?
C10 C9 H9A 118.4 7_566 . ?
C6 C5 C10 121.2(15) . 7_566 ?
C6 C5 C4 121.3(14) . . ?
C10 C5 C4 116.9(14) 7_566 . ?
C9 C10 C5 114.2(14) 7_566 7_566 ?
C9 C10 C4 125.9(14) 7_566 . ?
C5 C10 C4 119.8(15) 7_566 . ?
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
I1 Cu1 2.524(2) . ?
Cu1 N1 1.927(11) . ?
Cu1 N1 1.927(11) 2_556 ?
N1 C1 1.346(9) . ?
N1 C2 1.348(9) . ?
N2 C1 1.325(9) . ?
N2 N3 1.360(9) . ?
N2 C3 1.487(19) . ?
N3 C2 1.318(10) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C4 1.51(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C10 1.44(2) . ?
C4 C5 1.49(2) . ?
C6 C7 1.36(2) . ?
C6 C5 1.38(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.40(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.32(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.42(2) 7_566 ?
C9 H9A 0.9300 . ?
C5 C10 1.44(2) 7_566 ?
C10 C9 1.42(2) 7_566 ?
C10 C5 1.44(2) 7_566 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 N1 C1 13.7(12) 2_556 . . . ?
I1 Cu1 N1 C1 -166.3(12) . . . . ?
N1 Cu1 N1 C2 -163.4(16) 2_556 . . . ?
I1 Cu1 N1 C2 16.6(16) . . . . ?
C1 N2 N3 C2 -2.1(19) . . . . ?
C3 N2 N3 C2 179.4(14) . . . . ?
N3 N2 C1 N1 2(2) . . . . ?
C3 N2 C1 N1 -179.4(14) . . . . ?
C2 N1 C1 N2 -1.3(18) . . . . ?
Cu1 N1 C1 N2 -179.0(11) . . . . ?
N2 N3 C2 N1 1(2) . . . . ?
C1 N1 C2 N3 0(2) . . . . ?
Cu1 N1 C2 N3 177.5(12) . . . . ?
C1 N2 C3 C4 109(2) . . . . ?
N3 N2 C3 C4 -73.2(19) . . . . ?
N2 C3 C4 C10 -86.2(18) . . . . ?
N2 C3 C4 C5 93.8(16) . . . . ?
C5 C6 C7 C8 2(3) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C7 C8 C9 C10 -4(3) . . . 7_566 ?
C7 C6 C5 C10 -1(3) . . . 7_566 ?
C7 C6 C5 C4 170.1(17) . . . . ?
C10 C4 C5 C6 -173.7(15) . . . . ?
C3 C4 C5 C6 6(2) . . . . ?
C10 C4 C5 C10 -2(3) . . . 7_566 ?
C3 C4 C5 C10 177.9(14) . . . 7_566 ?
C5 C4 C10 C9 -172.7(16) . . . 7_566 ?
C3 C4 C10 C9 7(2) . . . 7_566 ?
C5 C4 C10 C5 2(3) . . . 7_566 ?
C3 C4 C10 C5 -177.8(15) . . . 7_566 ?
