Coordination Diversity in Mono- and Oligonuclear Copper(II) Complexes of Pyridine-2-Hydroxamic and Pyridine-2,6-Dihydroxamic Acids
Elzbieta Gumienna-Kontecka; Irina A. Golenya; Agnieszka Szebesczyk; Matti Haukka; Roland Krämer; Igor O. Fritsky; Inorganic Chemistry 52 (2013) 7633–7644; doi:10.1021/ic4007229

data_4335366
_publ_contact_author             'Igor O.Fritsky'
_publ_contact_author_email       ifritsky@univ.kiev.ua
_publ_section_title
;
 Coordination Diversity in Mono- and Oligonuclear Copper(II) Complexes of
 Pyridine-2-Hydroxamic and Pyridine-2,6-Dihydroxamic Acids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7633
_journal_page_last               7644
_journal_paper_doi               10.1021/ic4007229
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C96 H72 Cl2 Cu9 N24 O20, 4(C2 H6 O S), 4(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C104 H100 Cl6 Cu9 N24 O42 S4'
_chemical_formula_weight         3270.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.810(2)
_cell_angle_beta                 67.121(2)
_cell_angle_gamma                76.957(2)
_cell_formula_units_Z            1
_cell_length_a                   14.2882(4)
_cell_length_b                   14.3346(4)
_cell_length_c                   16.6764(3)
_cell_measurement_reflns_used    13097
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3052.10(14)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1d (Brandenburg, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54289
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_T_max  0.8980
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'de Meulenaer & Tompa (1965)'
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       block
_exptl_crystal_F_000             1655
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.174
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         13240
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+6.4486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                9309
_reflns_number_total             13240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4007229_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        3052.10(13)
_cod_database_code               4335366