Design of High-Dimensional Copper(II) Malonate Complexes with Exo-Polydentate N-Donor Ligands
Fernando S. Delgado; Joaquín Sanchiz; Catalina Ruiz-Pérez; Francesc Lloret; Miguel Julve; Inorganic Chemistry 42 (2003) 5938–5948; doi:10.1021/ic034422w

data_4314248
_publ_section_title
;
 Design of High-Dimensional Copper(II) Malonate Complexes with
 Exo-Polydentate N-Donor Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5938
_journal_page_last               5948
_journal_paper_doi               10.1021/ic034422w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C18 H24 Cu N2 O12'
_chemical_formula_weight         523.93
_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                77.29(3)
_cell_angle_beta                 82.18(3)
_cell_angle_gamma                84.92(3)
_cell_formula_units_Z            1
_cell_length_a                   4.8831(10)
_cell_length_b                   9.5852(19)
_cell_length_c                   11.813(2)
_cell_measurement_temperature    293(2)
_cell_volume                     533.37(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart CCD'
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4488
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale_blue
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             271
_exptl_crystal_size_max          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.057(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0378P)^2^+0.1533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                3043
_reflns_number_total             3177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034422wsi20030421_020034.cif
_cod_data_source_block           COMPOUND1
_cod_original_cell_volume        533.37(18)
_cod_database_code               4314248