Structurally Diverse Copper(II)-Carboxylato Complexes: Neutral and Ionic Mononuclear Structures and a Novel Binuclear Structure
George Psomas; Catherine P. Raptopoulou; Lykourgos Iordanidis; Catherine Dendrinou-Samara; Vassilis Tangoulis; Dimitris P. Kessissoglou; Inorganic Chemistry 39 (2000) 3042–3048; doi:10.1021/ic991476q

data_4321130
_publ_section_title
;
 Structurally Diverse Copper(II)-Carboxylato Complexes: Neutral and Ionic
 Mononuclear Structures and a Novel Binuclear Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3042
_journal_page_last               3048
_journal_paper_doi               10.1021/ic991476q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C30 H26 Cl2 Cu N2 Na0 O7'
_chemical_formula_weight         660.97
_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                110.7370(10)
_cell_angle_beta                 95.742(2)
_cell_angle_gamma                103.286(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7419(8)
_cell_length_b                   12.5122(12)
_cell_length_c                   14.5978(14)
_cell_measurement_temperature    294(2)
_cell_volume                     1424.1(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_method       '\w 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  0.1181
_diffrn_reflns_av_sigmaI/netI    0.2221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13804
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.558719
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            light_blue
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.552
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.552
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                2408
_reflns_number_total             6333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991476q.cif
_cod_data_source_block           p-1
_cod_database_code               4321130