Versatile coordination modes of bis[5-(2-pyridine-2-yl)-1,2,4-triazole-3-yl]alkanes in Cu(ii) complexes.
Gusev, Alexey N; Nemec, Ivan; Herchel, Radovan; Bayjyyev, Eziz; Nyshchimenko, Galyna A; Alexandrov, Grigory G; Eremenko, Igor L; Trávníček, Zdeněk; Hasegawa, Miki; Linert, Wolfgang; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7153–7165; doi:10.1039/c4dt00462k

data_7029767
_publ_section_title
;
 Versatile coordination modes of
 bis[5-(2-pyridine-2-yl)-1,2,4-triazole-3-yl]alkanes in Cu(ii) complexes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7153
_journal_page_last               7165
_journal_paper_doi               10.1039/c4dt00462k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C61 H62 Cl8 Cu4 N32 O38'
_chemical_formula_weight         2389.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7867(13)
_cell_length_b                   26.4574(18)
_cell_length_c                   19.7560(13)
_cell_measurement_reflns_used    5949
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.32
_cell_volume                     9193.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62418
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4832
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.171
_refine_diff_density_min         -2.171
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         21065
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      2.919
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+11.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2414
_reflns_number_gt                12420
_reflns_number_total             21065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00462k2.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029767.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7029767