#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:08:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180530 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/99/7219959.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_7219959
loop_
_publ_author_name
'Bai, Shi-Qiang'
'Jiang, Lu'
'Sun, Bin'
'Young, David James'
'Hor, T. S. Andy'
_publ_section_title
;
 Five Cu(i) and Zn(ii) clusters and coordination polymers of
 2-pyridyl-1,2,3-triazoles: synthesis, structures and luminescence
 properties
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3305
_journal_paper_doi               10.1039/C4CE02282C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C19 H20 Cu4 I4 N8'
_chemical_formula_weight         1122.19
_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
_audit_update_record
;
2014-11-17 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 121.704(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.494(4)
_cell_length_b                   8.3309(14)
_cell_length_c                   18.367(3)
_cell_measurement_reflns_used    793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.23
_cell_volume                     2798.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0429
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9555
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    7.437
_exptl_absorpt_correction_T_max  0.6662
_exptl_absorpt_correction_T_min  0.4219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0369
_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)+(0.0611P)²+4.9581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                2701
_reflns_number_total             3191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02282c1.cif
_cod_data_source_block           d297
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219959--7219963.cif.
;
_cod_original_cell_volume        2798.2(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219959
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
Cu1 Cu 0.67700(5) 0.32709(10) 0.08204(5) 0.0144(2) Uani 1 1 d .
Cu2 Cu 0.69419(5) 0.35106(10) -0.04979(5) 0.0157(2) Uani 1 1 d .
I1 I 0.63058(3) 0.57463(5) -0.01290(3) 0.01634(15) Uani 1 1 d .
I2 I 0.66297(2) 0.06336(5) -0.01096(3) 0.01444(14) Uani 1 1 d .
N1 N 0.6395(3) 0.2587(7) 0.1606(4) 0.0158(12) Uani 1 1 d .
N2 N 0.8034(3) 0.2741(7) 0.2611(3) 0.0115(11) Uani 1 1 d .
N3 N 0.7825(3) 0.2761(7) 0.1799(3) 0.0114(11) Uani 1 1 d .
N4 N 0.8315(3) 0.1924(7) 0.1723(4) 0.0132(12) Uani 1 1 d .
C1 C 0.5745(4) 0.1833(9) 0.1252(4) 0.0173(15) Uani 1 1 d U
H1 H 0.5425 0.1861 0.0648 0.021 Uiso 1 1 calc R
C2 C 0.5521(4) 0.1004(9) 0.1745(5) 0.0248(17) Uani 1 1 d .
H2 H 0.5057 0.0490 0.1475 0.030 Uiso 1 1 calc R
C3 C 0.5972(4) 0.0946(9) 0.2605(5) 0.0216(16) Uani 1 1 d .
H3 H 0.5833 0.0370 0.2944 0.026 Uiso 1 1 calc R
C4 C 0.6643(4) 0.1740(9) 0.2990(5) 0.0182(15) Uani 1 1 d .
H4 H 0.6964 0.1718 0.3594 0.022 Uiso 1 1 calc R
C5 C 0.6835(4) 0.2549(8) 0.2488(4) 0.0132(14) Uani 1 1 d .
C6 C 0.7550(4) 0.3440(8) 0.2878(4) 0.0139(14) Uani 1 1 d .
H6A H 0.7453 0.4580 0.2701 0.017 Uiso 1 1 calc R
H6B H 0.7800 0.3400 0.3509 0.017 Uiso 1 1 calc R
C7 C 0.8665(4) 0.1895(8) 0.3081(5) 0.0169(15) Uani 1 1 d .
H7 H 0.8929 0.1709 0.3681 0.020 Uiso 1 1 calc R
C8 C 0.8838(4) 0.1369(8) 0.2498(4) 0.0130(14) Uani 1 1 d .
C9 C 0.9466(4) 0.0433(8) 0.2597(4) 0.0124(14) Uani 1 1 d .
H9A H 0.9279 -0.0432 0.2163 0.015 Uiso 1 1 calc R
H9B H 0.9726 -0.0078 0.3169 0.015 Uiso 1 1 calc R
C10 C 1.0000 0.1453(12) 0.2500 0.014(2) Uani 1 2 d S
H10A H 0.9726 0.2152 0.1991 0.017 Uiso 0.50 1 calc PR
H10B H 1.0274 0.2152 0.3009 0.017 Uiso 0.50 1 calc PR
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 N1 89.3(2) . .
N3 Cu1 I1 128.27(16) . .
N1 Cu1 I1 123.06(17) . .
N3 Cu1 Cu2 101.24(16) . .
N1 Cu1 Cu2 162.47(17) . .
I1 Cu1 Cu2 60.23(3) . .
N3 Cu1 I2 95.15(16) . .
N1 Cu1 I2 105.20(17) . .
I1 Cu1 I2 110.67(3) . .
Cu2 Cu1 I2 60.31(3) . .
N4 Cu2 I1 122.51(16) 7_655 .
N4 Cu2 Cu1 155.08(16) 7_655 .
I1 Cu2 Cu1 57.98(3) . .
N4 Cu2 I2 99.99(16) 7_655 .
I1 Cu2 I2 109.33(4) . .
Cu1 Cu2 I2 60.93(3) . .
N4 Cu2 Cu2 105.31(16) 7_655 7_655
I1 Cu2 Cu2 132.06(5) . 7_655
Cu1 Cu2 Cu2 80.50(4) . 7_655
I2 Cu2 Cu2 61.42(4) . 7_655
N4 Cu2 I2 95.19(16) 7_655 7_655
I1 Cu2 I2 109.62(4) . 7_655
Cu1 Cu2 I2 108.14(4) . 7_655
I2 Cu2 I2 120.32(3) . 7_655
Cu2 Cu2 I2 58.90(4) 7_655 7_655
Cu1 I1 Cu2 61.80(3) . .
Cu2 I2 Cu1 58.76(3) . .
Cu2 I2 Cu2 59.68(3) . 7_655
Cu1 I2 Cu2 78.63(3) . 7_655
C1 N1 C5 116.9(6) . .
C1 N1 Cu1 118.5(5) . .
C5 N1 Cu1 123.1(5) . .
N3 N2 C7 111.1(6) . .
N3 N2 C6 119.4(5) . .
C7 N2 C6 129.2(6) . .
N2 N3 N4 107.2(5) . .
N2 N3 Cu1 123.7(4) . .
N4 N3 Cu1 125.7(4) . .
N3 N4 C8 109.5(5) . .
N3 N4 Cu2 115.9(4) . 7_655
C8 N4 Cu2 133.9(5) . 7_655
N1 C1 C2 122.4(7) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C3 C2 C1 119.4(7) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 119.4(7) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 119.2(7) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 N1 122.6(7) . .
C4 C5 C6 121.0(6) . .
N1 C5 C6 116.4(6) . .
N2 C6 C5 111.6(5) . .
N2 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
N2 C6 H6B 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
N2 C7 C8 104.9(6) . .
N2 C7 H7 127.5 . .
C8 C7 H7 127.5 . .
N4 C8 C7 107.3(6) . .
N4 C8 C9 120.5(6) . .
C7 C8 C9 132.2(6) . .
C8 C9 C10 112.8(6) . .
C8 C9 H9A 109.0 . .
C10 C9 H9A 109.0 . .
C8 C9 H9B 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C9 C10 C9 111.6(8) 2_755 .
C9 C10 H10A 109.3 2_755 .
C9 C10 H10A 109.3 . .
C9 C10 H10B 109.3 2_755 .
C9 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.067(6) .
Cu1 N1 2.069(6) .
Cu1 I1 2.5418(10) .
Cu1 Cu2 2.6420(12) .
Cu1 I2 2.7009(10) .
Cu2 N4 2.047(6) 7_655
Cu2 I1 2.6021(10) .
Cu2 I2 2.6844(10) .
Cu2 Cu2 2.7064(17) 7_655
Cu2 I2 2.7530(11) 7_655
I2 Cu2 2.7530(11) 7_655
N1 C1 1.347(9) .
N1 C5 1.382(9) .
N2 N3 1.311(7) .
N2 C7 1.361(9) .
N2 C6 1.483(9) .
N3 N4 1.331(8) .
N4 C8 1.350(9) .
N4 Cu2 2.047(6) 7_655
C1 C2 1.409(10) .
C1 H1 0.9500 .
C2 C3 1.352(11) .
C2 H2 0.9500 .
C3 C4 1.395(11) .
C3 H3 0.9500 .
C4 C5 1.369(10) .
C4 H4 0.9500 .
C5 C6 1.506(10) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.375(10) .
C7 H7 0.9500 .
C8 C9 1.486(9) .
C9 C10 1.512(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C9 1.512(9) 2_755
C10 H10A 0.9900 .
C10 H10B 0.9900 .
