#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:06:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179557 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/26/4502604.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_4502604
loop_
_publ_author_name
'Li, Baiyan'
'Peng, Yu'
'Li, Guanghua'
'Hua, Jia'
'Yu, Yang'
'Jin, Di'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Design and Construction of Coordination Polymers by
 4-Amino-3,5-bis(n-pyridyl)-1,2,4-triazole (n= 2, 3, 4) Isomers in a
 Copper(I) Halide System: Diverse Structures Tuned by Isomeric and Anion
 Effects
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2192
_journal_paper_doi               10.1021/cg901438x
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C12 H10 Cu I N6'
_chemical_formula_sum            'C12 H10 Cu I N6'
_chemical_formula_weight         428.70
_chemical_melting_point          ?
_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                 90.052(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4591(6)
_cell_length_b                   10.2141(6)
_cell_length_c                   14.1803(10)
_cell_measurement_reflns_used    2422
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.15
_cell_volume                     1370.05(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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 9.00cm
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7466
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.846
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0211
_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)+(0.0326P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                2062
_reflns_number_total             2422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901438x_si_002.cif
_cod_data_source_block           Compound-10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4502604
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
Cu1 Cu 0.43344(4) 0.11903(4) 0.51429(3) 0.03974(12) Uani 1 1 d
I1 I 0.44965(2) 0.010369(19) 0.341826(13) 0.03430(8) Uani 1 1 d
N1 N 0.0007(3) -0.0359(2) 0.77798(19) 0.0374(6) Uani 1 1 d
N2 N -0.0785(3) -0.0432(2) 0.85965(19) 0.0376(6) Uani 1 1 d
N3 N -0.1421(2) 0.1322(2) 0.78116(15) 0.0215(5) Uani 1 1 d
N4 N -0.2103(3) 0.2513(2) 0.76022(18) 0.0278(5) Uani 1 1 d
N5 N 0.2214(2) 0.1356(2) 0.54041(16) 0.0300(5) Uani 1 1 d
N6 N -0.4495(2) 0.2112(2) 1.00965(16) 0.0291(5) Uani 1 1 d
C1 C -0.0393(3) 0.0697(3) 0.73134(19) 0.0260(6) Uani 1 1 d
C2 C -0.1640(3) 0.0593(3) 0.86053(19) 0.0249(6) Uani 1 1 d
C3 C 0.0173(3) 0.1113(2) 0.63968(19) 0.0250(6) Uani 1 1 d
C4 C 0.1619(3) 0.1082(3) 0.62422(19) 0.0288(6) Uani 1 1 d
H4 H 0.2207 0.0862 0.6743 0.080 Uiso 1 1 calc
C5 C 0.1344(3) 0.1694(3) 0.4699(2) 0.0321(7) Uani 1 1 d
H5 H 0.1737 0.1894 0.4116 0.080 Uiso 1 1 calc
C6 C -0.0108(3) 0.1759(3) 0.4793(2) 0.0329(7) Uani 1 1 d
H6 H -0.0672 0.1996 0.4284 0.080 Uiso 1 1 calc
C7 C -0.0709(3) 0.1468(3) 0.5656(2) 0.0304(6) Uani 1 1 d
H7 H -0.1683 0.1509 0.5739 0.080 Uiso 1 1 calc
C8 C -0.2624(3) 0.0862(2) 0.93859(18) 0.0239(6) Uani 1 1 d
C9 C -0.3631(3) 0.1857(3) 0.93697(19) 0.0282(6) Uani 1 1 d
H9 H -0.3708 0.2368 0.8829 0.080 Uiso 1 1 calc
C10 C -0.4416(3) 0.1332(3) 1.08560(19) 0.0307(6) Uani 1 1 d
H10 H -0.5035 0.1478 1.1354 0.080 Uiso 1 1 calc
C11 C -0.3455(4) 0.0326(3) 1.0928(2) 0.0359(7) Uani 1 1 d
H11 H -0.3426 -0.0193 1.1466 0.080 Uiso 1 1 calc
C12 C -0.2535(3) 0.0095(3) 1.0190(2) 0.0334(7) Uani 1 1 d
H12 H -0.1864 -0.0568 1.0232 0.080 Uiso 1 1 calc
H4B H -0.148(3) 0.305(3) 0.746(2) 0.032(9) Uiso 1 1 d
H4A H -0.279(3) 0.234(3) 0.718(2) 0.038(9) 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
N5 Cu1 N6 117.60(9) . 4_665
N5 Cu1 I1 107.93(7) . 3_656
N6 Cu1 I1 102.64(7) 4_665 3_656
N5 Cu1 I1 104.79(7) . .
N6 Cu1 I1 106.70(6) 4_665 .
I1 Cu1 I1 117.814(17) 3_656 .
N5 Cu1 Cu1 123.03(7) . 3_656
N6 Cu1 Cu1 119.36(7) 4_665 3_656
I1 Cu1 Cu1 59.264(15) 3_656 3_656
I1 Cu1 Cu1 58.549(14) . 3_656
Cu1 I1 Cu1 62.186(17) 3_656 .
C1 N1 N2 108.0(2) . .
C2 N2 N1 107.3(2) . .
C1 N3 C2 106.3(2) . .
C1 N3 N4 128.5(2) . .
C2 N3 N4 125.1(2) . .
N3 N4 H4B 107(2) . .
N3 N4 H4A 108(2) . .
H4B N4 H4A 118(3) . .
C5 N5 C4 117.1(2) . .
C5 N5 Cu1 119.21(18) . .
C4 N5 Cu1 123.63(19) . .
C9 N6 C10 117.9(2) . .
C9 N6 Cu1 121.09(19) . 4_466
C10 N6 Cu1 120.28(18) . 4_466
N1 C1 N3 109.1(2) . .
N1 C1 C3 125.1(2) . .
N3 C1 C3 125.8(2) . .
N2 C2 N3 109.3(2) . .
N2 C2 C8 122.8(2) . .
N3 C2 C8 127.9(2) . .
C4 C3 C7 118.6(2) . .
C4 C3 C1 119.6(2) . .
C7 C3 C1 121.7(2) . .
N5 C4 C3 123.3(2) . .
N5 C4 H4 118.3 . .
C3 C4 H4 118.3 . .
N5 C5 C6 123.4(3) . .
N5 C5 H5 118.3 . .
C6 C5 H5 118.3 . .
C5 C6 C7 119.0(3) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C6 C7 C3 118.6(3) . .
C6 C7 H7 120.7 . .
C3 C7 H7 120.7 . .
C12 C8 C9 117.8(3) . .
C12 C8 C2 118.3(2) . .
C9 C8 C2 123.8(2) . .
N6 C9 C8 123.1(3) . .
N6 C9 H9 118.5 . .
C8 C9 H9 118.5 . .
N6 C10 C11 122.7(3) . .
N6 C10 H10 118.7 . .
C11 C10 H10 118.7 . .
C10 C11 C12 119.2(3) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C11 C12 C8 119.3(3) . .
C11 C12 H12 120.4 . .
C8 C12 H12 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 2.047(2) .
Cu1 N6 2.058(2) 4_665
Cu1 I1 2.6700(5) 3_656
Cu1 I1 2.6901(5) .
Cu1 Cu1 2.7682(9) 3_656
I1 Cu1 2.6699(5) 3_656
N1 C1 1.320(4) .
N1 N2 1.382(4) .
N2 C2 1.322(4) .
N3 C1 1.362(3) .
N3 C2 1.366(3) .
N3 N4 1.409(3) .
N4 H4B 0.83(3) .
N4 H4A 0.90(3) .
N5 C5 1.340(4) .
N5 C4 1.345(3) .
N6 C9 1.341(3) .
N6 C10 1.342(4) .
N6 Cu1 2.058(2) 4_466
C1 C3 1.469(4) .
C2 C8 1.473(4) .
C3 C4 1.386(4) .
C3 C7 1.388(4) .
C4 H4 0.9300 .
C5 C6 1.381(4) .
C5 H5 0.9300 .
C6 C7 1.382(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C12 1.386(4) .
C8 C9 1.393(4) .
C9 H9 0.9300 .
C10 C11 1.375(4) .
C10 H10 0.9300 .
C11 C12 1.382(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4B N1 0.83(3) 2.17(3) 2.992(4) 172(3) 2_556
N4 H4A I1 0.90(3) 3.10(3) 3.789(3) 136(2) 3_556
