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_7057705
_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 H18 Cl4 Cu N8'
_chemical_formula_sum            'C26 H18 Cl4 Cu N8'
_chemical_formula_weight         647.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-01-27
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5664(12)
_cell_length_b                   25.691(3)
_cell_length_c                   9.7169(9)
_cell_measurement_reflns_used    4660
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3137.0(6)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b25 (Rigaku, 20112)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b25 (Rigaku, 20112)
;
_computing_data_reduction
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CrystalClear-SM Expert 3.1 b25 (Rigaku, 20112)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
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_diffrn_measurement_device
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AFC12 (Right): Kappa 3 circle
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_diffrn_measurement_device_type
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Rigaku Saturn724+ (2x2 bin mode)
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_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_orient_matrix_UB_13      0.012343
_diffrn_orient_matrix_UB_21      0.052734
_diffrn_orient_matrix_UB_22      0.058576
_diffrn_orient_matrix_UB_23      -0.009730
_diffrn_orient_matrix_UB_31      -0.000337
_diffrn_orient_matrix_UB_32      0.006658
_diffrn_orient_matrix_UB_33      0.038259
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.1457
_diffrn_reflns_Laue_measured_fraction_full 0.820
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.820
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.172
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
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_refine_diff_density_max         0.750
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1321P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1242
_reflns_number_total             2863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03080d2.cif
_cod_data_source_block           CuL6
_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_formula_sum        'C26 H18 Cl4 Cu1 N8 '
_cod_database_code               7057705
_shelxl_version_number           2012-9
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17)
;
_shelx_fab_checksum              48631