#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:56:59 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230322 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/77/7057703.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_7057703
loop_
_publ_author_name
'Conradie, J.'
'Conradie, M. M.'
'Tawfiq, K. M.'
'Coles, S. J.'
'Tizzard, G. J.'
'Wilson, C.'
'Potgieter, J. H.'
_publ_section_title
;
 Jahn--Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing
 copper(ii) compounds
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16335
_journal_paper_doi               10.1039/C8NJ03080D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C26 H20 Cl2 Cu N8'
_chemical_formula_sum            'C26 H20 Cl2 Cu N8'
_chemical_formula_weight         578.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2012-01-23
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.058(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4068(7)
_cell_length_b                   12.7681(6)
_cell_length_c                   9.4738(5)
_cell_measurement_reflns_used    4569
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1203.45(13)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
scan:
    Number of images: 26
               Slice: 70.0000 - 200.0000
         Image width: 5.0000
            Exp time: 1800.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 42.0000
                 Phi: 315.0000
                 XTD: 127.4000
              2theta: 0.0000
;
_diffrn_measurement_device_type  'Rigaku SPIDER RAXIS image plate detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      -0.110127
_diffrn_orient_matrix_UB_12      0.004624
_diffrn_orient_matrix_UB_13      -0.033334
_diffrn_orient_matrix_UB_21      0.006045
_diffrn_orient_matrix_UB_22      0.020160
_diffrn_orient_matrix_UB_23      -0.091089
_diffrn_orient_matrix_UB_31      -0.005128
_diffrn_orient_matrix_UB_32      -0.075540
_diffrn_orient_matrix_UB_33      -0.026350
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_unetI/netI     0.049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6980
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         3.0
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0378
_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)+(0.0340P)²+1.3150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                2203
_reflns_number_total             2718
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8nj03080d2.cif
_cod_data_source_block           CuL8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057702--7057706.cif.
;
_cod_original_cell_volume        1203.45(12)
_cod_database_code               7057703
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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 1.0000 0.5000 1.0000 0.01546(12) Uani 1 2 d S
Cl1 Cl 1.18959(6) 0.51691(4) 0.91117(6) 0.01973(14) Uani 1 1 d .
N1 N 1.0376(2) 0.34677(14) 1.0271(2) 0.0161(4) Uani 1 1 d .
N8 N 0.8675(2) 0.43116(15) 0.7709(2) 0.0205(4) Uani 1 1 d .
N9 N 0.7793(2) 0.45273(15) 0.6443(2) 0.0212(4) Uani 1 1 d .
N10 N 0.7352(2) 0.35969(15) 0.5794(2) 0.0188(4) Uani 1 1 d .
C2 C 1.1259(2) 0.30960(18) 1.1492(2) 0.0176(5) Uani 1 1 d .
H2 H 1.1712 0.3566 1.2218 0.021 Uiso 1 1 calc R
C3 C 1.1524(2) 0.20381(18) 1.1715(3) 0.0210(5) Uani 1 1 d .
H3 H 1.2131 0.1800 1.2585 0.025 Uiso 1 1 calc R
C4 C 1.0866(3) 0.13379(18) 1.0619(3) 0.0206(5) Uani 1 1 d .
H4 H 1.1029 0.0623 1.0744 0.025 Uiso 1 1 calc R
C5 C 0.9969(2) 0.17134(17) 0.9343(2) 0.0190(5) Uani 1 1 d .
H5 H 0.9533 0.1257 0.8590 0.023 Uiso 1 1 calc R
C6 C 0.9725(2) 0.27902(17) 0.9196(2) 0.0152(5) Uani 1 1 d .
C7 C 0.8800(2) 0.32539(17) 0.7879(2) 0.0164(5) Uani 1 1 d .
C11 C 0.7955(2) 0.27888(18) 0.6649(2) 0.0199(5) Uani 1 1 d .
H11 H 0.7827 0.2077 0.6451 0.024 Uiso 1 1 calc R
C12 C 0.6374(2) 0.35666(19) 0.4360(2) 0.0207(5) Uani 1 1 d .
C13 C 0.5920(3) 0.4489(2) 0.3634(3) 0.0345(7) Uani 1 1 d .
H13 H 0.6238 0.5128 0.4067 0.041 Uiso 1 1 calc R
C14 C 0.4981(3) 0.4455(2) 0.2246(3) 0.0391(7) Uani 1 1 d .
H14 H 0.4663 0.5076 0.1754 0.047 Uiso 1 1 calc R
C15 C 0.4518(3) 0.3512(2) 0.1594(3) 0.0303(6) Uani 1 1 d .
H15 H 0.3900 0.3493 0.0659 0.036 Uiso 1 1 calc R
C16 C 0.4980(3) 0.2590(2) 0.2339(3) 0.0298(6) Uani 1 1 d .
H16 H 0.4666 0.1951 0.1902 0.036 Uiso 1 1 calc R
C17 C 0.5907(3) 0.2610(2) 0.3735(3) 0.0263(6) Uani 1 1 d .
H17 H 0.6209 0.1990 0.4239 0.032 Uiso 1 1 calc R
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'
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'
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
Cl1 Cu1 Cl1 179.999(10) 3_767 .
Cl1 Cu1 N8 88.28(5) . 3_767
Cl1 Cu1 N8 91.72(5) . .
Cl1 Cu1 N8 88.28(5) 3_767 .
Cl1 Cu1 N8 91.72(5) 3_767 3_767
N1 Cu1 Cl1 89.01(6) 3_767 3_767
N1 Cu1 Cl1 90.99(6) . 3_767
N1 Cu1 Cl1 90.99(6) 3_767 .
N1 Cu1 Cl1 89.01(6) . .
N1 Cu1 N1 180.00(2) 3_767 .
N1 Cu1 N8 78.11(7) . .
N1 Cu1 N8 78.11(7) 3_767 3_767
N1 Cu1 N8 101.89(7) . 3_767
N1 Cu1 N8 101.89(7) 3_767 .
N8 Cu1 N8 180.00(8) 3_767 .
C2 N1 Cu1 121.24(15) . .
C2 N1 C6 119.26(19) . .
C6 N1 Cu1 119.50(15) . .
N9 N8 Cu1 145.49(15) . .
N9 N8 C7 109.50(19) . .
C7 N8 Cu1 104.48(14) . .
N8 N9 N10 106.55(18) . .
N9 N10 C12 120.25(19) . .
C11 N10 N9 111.26(18) . .
C11 N10 C12 128.5(2) . .
N1 C2 H2 118.8 . .
N1 C2 C3 122.4(2) . .
C3 C2 H2 118.8 . .
C2 C3 H3 120.6 . .
C2 C3 C4 118.8(2) . .
C4 C3 H3 120.6 . .
C3 C4 H4 120.3 . .
C5 C4 C3 119.4(2) . .
C5 C4 H4 120.3 . .
C4 C5 H5 120.5 . .
C4 C5 C6 119.1(2) . .
C6 C5 H5 120.5 . .
N1 C6 C5 121.1(2) . .
N1 C6 C7 116.25(19) . .
C5 C6 C7 122.6(2) . .
N8 C7 C6 121.3(2) . .
N8 C7 C11 108.3(2) . .
C11 C7 C6 130.4(2) . .
N10 C11 C7 104.4(2) . .
N10 C11 H11 127.8 . .
C7 C11 H11 127.8 . .
C13 C12 N10 119.5(2) . .
C13 C12 C17 121.1(2) . .
C17 C12 N10 119.4(2) . .
C12 C13 H13 120.3 . .
C12 C13 C14 119.3(3) . .
C14 C13 H13 120.3 . .
C13 C14 H14 119.7 . .
C15 C14 C13 120.6(3) . .
C15 C14 H14 119.7 . .
C14 C15 H15 120.3 . .
C14 C15 C16 119.5(2) . .
C16 C15 H15 120.3 . .
C15 C16 H16 119.7 . .
C15 C16 C17 120.7(2) . .
C17 C16 H16 119.7 . .
C12 C17 C16 118.8(2) . .
C12 C17 H17 120.6 . .
C16 C17 H17 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cl1 2.3711(6) .
Cu1 Cl1 2.3710(6) 3_767
Cu1 N1 1.9970(18) 3_767
Cu1 N1 1.9970(18) .
Cu1 N8 2.3724(19) .
Cu1 N8 2.3724(19) 3_767
N1 C2 1.335(3) .
N1 C6 1.356(3) .
N8 N9 1.308(3) .
N8 C7 1.362(3) .
N9 N10 1.354(3) .
N10 C11 1.348(3) .
N10 C12 1.440(3) .
C2 H2 0.9300 .
C2 C3 1.382(3) .
C3 H3 0.9300 .
C3 C4 1.389(3) .
C4 H4 0.9300 .
C4 C5 1.378(3) .
C5 H5 0.9300 .
C5 C6 1.398(3) .
C6 C7 1.460(3) .
C7 C11 1.371(3) .
C11 H11 0.9300 .
C12 C13 1.376(3) .
C12 C17 1.382(3) .
C13 H13 0.9300 .
C13 C14 1.390(4) .
C14 H14 0.9300 .
C14 C15 1.375(4) .
C15 H15 0.9300 .
C15 C16 1.384(4) .
C16 H16 0.9300 .
C16 C17 1.390(3) .
C17 H17 0.9300 .
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
Cu1 N1 C2 C3 179.09(18) .
Cu1 N1 C6 C5 179.57(17) .
Cu1 N1 C6 C7 1.3(3) .
Cu1 N8 N9 N10 -169.6(2) .
Cu1 N8 C7 C6 -6.4(3) .
Cu1 N8 C7 C11 174.15(16) .
Cl1 Cu1 N1 C2 -95.64(17) 3_767
Cl1 Cu1 N1 C2 84.36(17) .
Cl1 Cu1 N1 C6 84.46(17) 3_767
Cl1 Cu1 N1 C6 -95.54(17) .
Cl1 Cu1 N8 N9 83.5(3) 3_767
Cl1 Cu1 N8 N9 -96.5(3) .
Cl1 Cu1 N8 C7 93.79(15) .
Cl1 Cu1 N8 C7 -86.21(15) 3_767
N1 Cu1 N1 C2 -94(26) 3_767
N1 Cu1 N1 C6 87(26) 3_767
N1 Cu1 N8 N9 174.9(3) .
N1 Cu1 N8 N9 -5.1(3) 3_767
N1 Cu1 N8 C7 5.16(15) .
N1 Cu1 N8 C7 -174.84(15) 3_767
N1 C2 C3 C4 1.2(4) .
N1 C6 C7 N8 4.3(3) .
N1 C6 C7 C11 -176.4(2) .
N8 Cu1 N1 C2 -3.67(19) 3_767
N8 Cu1 N1 C2 176.33(19) .
N8 Cu1 N1 C6 -3.58(17) .
N8 Cu1 N1 C6 176.42(17) 3_767
N8 Cu1 N8 N9 -115.5(16) 3_767
N8 Cu1 N8 C7 74.7(16) 3_767
N8 N9 N10 C11 0.0(3) .
N8 N9 N10 C12 -179.2(2) .
N8 C7 C11 N10 -0.3(3) .
N9 N8 C7 C6 179.7(2) .
N9 N8 C7 C11 0.3(3) .
N9 N10 C11 C7 0.2(3) .
N9 N10 C12 C13 1.9(4) .
N9 N10 C12 C17 -178.1(2) .
N10 C12 C13 C14 179.7(3) .
N10 C12 C17 C16 -179.0(2) .
C2 N1 C6 C5 -0.3(3) .
C2 N1 C6 C7 -178.6(2) .
C2 C3 C4 C5 -0.1(4) .
C3 C4 C5 C6 -1.2(4) .
C4 C5 C6 N1 1.4(4) .
C4 C5 C6 C7 179.5(2) .
C5 C6 C7 N8 -173.9(2) .
C5 C6 C7 C11 5.4(4) .
C6 N1 C2 C3 -1.0(3) .
C6 C7 C11 N10 -179.6(2) .
C7 N8 N9 N10 -0.2(3) .
C11 N10 C12 C13 -177.1(3) .
C11 N10 C12 C17 2.8(4) .
C12 N10 C11 C7 179.3(2) .
C12 C13 C14 C15 -0.7(5) .
C13 C12 C17 C16 1.0(4) .
C13 C14 C15 C16 1.0(5) .
C14 C15 C16 C17 -0.2(4) .
C15 C16 C17 C12 -0.7(4) .
C17 C12 C13 C14 -0.3(4) .
