One-Dimensional and Two-Dimensional Coordination Polymers from Self-Assembling of Trinuclear Triangular Cu(II) Secondary Building Units
Maurizio Casarin; Carlo Corvaja; Corrado Di Nicola; Daniele Falcomer; Lorenzo Franco; Magda Monari; Luciano Pandolfo; Claudio Pettinari; Fabio Piccinelli; Inorganic Chemistry 44 (2005) 6265–6276; doi:10.1021/ic050678l

data_4309526
_publ_section_title
;
One-Dimensional and Two-Dimensional Coordination Polymers from
Self-Assembling of Trinuclear Triangular Cu(II) Secondary Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6265
_journal_page_last               6276
_journal_paper_doi               10.1021/ic050678l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C17 H26 Cu3 N6 O6'
_chemical_formula_weight         601.06
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.1881(9)
_cell_angle_beta                 114.4869(8)
_cell_angle_gamma                90.8244(9)
_cell_formula_units_Z            2
_cell_length_a                   10.3056(4)
_cell_length_b                   10.7908(4)
_cell_length_c                   11.2778(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1122.17(7)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT+
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14726
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    2.863
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.2039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                5750
_reflns_number_total             6535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050678lsi20050502_010132_2.cif
_cod_data_source_block           '[Cu3(OH)(pz)3(C2H5COO)2(EtOH)]'
_cod_database_code               4309526