Copper(ii) self-assembled clusters of bis((pyridin-2-yl)-1,2,4-triazol-3-yl)alkanes. Unusual rearrangement of ligands under reaction conditions.
Gusev, Alexey; Nemec, Ivan; Herchel, Radovan; Shul'gin, Victor; Ryush, Irina; Kiskin, Michail; Efimov, Nickolay; Ugolkova, Elena; Minin, Vadim; Lyssenko, Konstantin; Eremenko, Igor; Linert, Wolfgang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3052–3060; doi:10.1039/c8dt04816a

data_7048862
_publ_section_title
;
 Copper(ii) self-assembled clusters of
 bis((pyridin-2-yl)-1,2,4-triazol-3-yl)alkanes. Unusual rearrangement of
 ligands under reaction conditions.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3052
_journal_page_last               3060
_journal_paper_doi               10.1039/c8dt04816a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Cu2 Cl2  N16  C30  H24, 2Cl, 6.5 (CH3OH)'
_chemical_formula_sum            'C36.5 H50 Cl4 Cu2 N16 O6.5'
_chemical_formula_weight         1085.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-29 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.971(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.725(3)
_cell_length_b                   18.998(3)
_cell_length_c                   12.833(2)
_cell_measurement_reflns_used    424
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     4782.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_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, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26949
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.104
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       prism
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.872
_exptl_transmission_factor_min   0.698
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5761
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+8.5519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4107
_reflns_number_total             5761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8dt04816a2.cif
_cod_data_source_block           a_a_sq
_cod_depositor_comments
'Adding full bibliography for 7048860--7048863.cif.'
_cod_original_cell_volume        4783.0(14)
_cod_original_formula_sum        'C36.50 H50 Cl4 Cu2 N16 O6.50'
_cod_database_code               7048862
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.872
_shelx_res_checksum              23932
_shelx_fab_checksum              82743