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_4309527
_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            'C18 H30 Cu3 N6 O7'
_chemical_formula_weight         633.10
_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                98.536(3)
_cell_angle_beta                 113.362(2)
_cell_angle_gamma                99.324(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3803(10)
_cell_length_b                   11.4712(11)
_cell_length_c                   11.9532(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1253.3(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16409
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.704
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7244
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0816P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                4937
_reflns_number_total             7244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050678lsi20050502_010132_3.cif
_cod_data_source_block           '[Cu3(OH)3(pz)3(C3H7COO)2(MeOH)(H2O)]'
_cod_database_code               4309527