Jahn‒Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing copper(ii) compounds
Conradie, J.; Conradie, M. M.; Tawfiq, K. M.; Coles, S. J.; Tizzard, G. J.; Wilson, C.; Potgieter, J. H.; New Journal of Chemistry 42 (2018) 16335–; doi:10.1039/C8NJ03080D

data_7057703
_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
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  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
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_audit_update_record
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2018-06-12 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
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_cell_length_b                   12.7681(6)
_cell_length_c                   9.4738(5)
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_cell_measurement_temperature    120
_cell_measurement_theta_max      27.4
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_computing_cell_refinement
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CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
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_computing_data_collection
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CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_data_reduction
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CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
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_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
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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
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SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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_diffrn_ambient_temperature      120(2)
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_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 \w-scans'
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_diffrn_orient_matrix_UB_11      -0.110127
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_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'
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_diffrn_reflns_av_R_equivalents  0.035
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_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
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_diffrn_source                   'fine-focus sealed tube'
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_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
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_refine_ls_extinction_method     none
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_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/[\s^2^(Fo^2^)+(0.0340P)^2^+1.3150P] where P=(Fo^2^+2Fc^2^)/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     >2\s(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.
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_cod_original_cell_volume        1203.45(12)
_cod_database_code               7057703