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_7057706
_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         'C28 H18 Cl2 Cu N10, H2 O'
_chemical_formula_sum            'C28 H20 Cl2 Cu N10 O'
_chemical_formula_weight         646.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-02-05
_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                110.065(8)
_cell_angle_beta                 99.450(7)
_cell_angle_gamma                105.122(7)
_cell_formula_units_Z            2
_cell_length_a                   11.2493(8)
_cell_length_b                   11.5300(8)
_cell_length_c                   12.0137(8)
_cell_measurement_reflns_used    11911
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1356.5(2)
_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
;
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(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
scan:
    Number of images: 127
               Slice: -54.0000 - 73.0000
         Image width: 1.0000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 14.0000
                 Phi: -78.0000
                 XTD: 44.9591
              2theta: -17.3229
scan:
    Number of images: 120
               Slice: -98.0000 - 22.0000
         Image width: 1.0000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -26.0000
                 XTD: 44.9591
              2theta: -17.3229
scan:
    Number of images: 102
               Slice: -80.0000 - 22.0000
         Image width: 1.0000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: 128.0000
                 XTD: 44.9591
              2theta: -17.3229
scan:
    Number of images: 26
               Slice: -40.0000 - -14.0000
         Image width: 1.0000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: -78.0000
                 XTD: 44.9591
              2theta: -17.3229
scan:
    Number of images: 10
               Slice: -2.0000 - 8.0000
         Image width: 1.0000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -44.0000
                 Phi: -26.0000
                 XTD: 44.9591
              2theta: -17.3229
scan:
    Number of images: 129
               Slice: -107.0000 - 22.0000
         Image width: 1.0000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -78.0000
                 XTD: 44.9591
              2theta: -17.3229
scan:
    Number of images: 41
               Slice: -54.0000 - -13.0000
         Image width: 1.0000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 14.0000
                 Phi: -129.0000
                 XTD: 44.9591
              2theta: -17.3229
;
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.048783
_diffrn_orient_matrix_UB_12      0.060899
_diffrn_orient_matrix_UB_13      0.055982
_diffrn_orient_matrix_UB_21      0.029086
_diffrn_orient_matrix_UB_22      0.092433
_diffrn_orient_matrix_UB_23      -0.017459
_diffrn_orient_matrix_UB_31      -0.056383
_diffrn_orient_matrix_UB_32      0.047108
_diffrn_orient_matrix_UB_33      -0.056010
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_av_unetI/netI     0.138
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16775
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.637
_diffrn_reflns_theta_min         3.067
_diffrn_reflns_transf_matrix_11  -0.048783
_diffrn_reflns_transf_matrix_12  0.060899
_diffrn_reflns_transf_matrix_13  0.055982
_diffrn_reflns_transf_matrix_21  0.029086
_diffrn_reflns_transf_matrix_22  0.092433
_diffrn_reflns_transf_matrix_23  -0.017459
_diffrn_reflns_transf_matrix_31  -0.056383
_diffrn_reflns_transf_matrix_32  0.047108
_diffrn_reflns_transf_matrix_33  -0.056010
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 3.1 b25 (Rigaku, 20112)
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       Block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.945
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         16760
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+0.3929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9466
_reflns_number_total             16760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03080d2.cif
_cod_data_source_block           CuL7
_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        1356.5(3)
_cod_database_code               7057706
_shelxl_version_number           2014-1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1-H1A = O1-H1B
 0.84 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N9
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5.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), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C11A(H11A), C13A(H13A),
 C14A(H14A), C16A(H16A), C17A(H17A)
;