Squarato-Metal(II) Complexes. 2. Unusual Bonding Mode for a Squarato-Bridged Trinuclear Copper(II) Complex
Ramon Vicente; Joan Cano; Eliseo Ruiz; Salah S. Massoud; Franz A. Mautner; Inorganic Chemistry 47 (2008) 4648–4655; doi:10.1021/ic702324q

data_4304751
_publ_section_title
;
Squarato-Metal(II) Complexes. 2. Unusual Bonding Mode for a
Squarato-Bridged Trinuclear Copper(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4648
_journal_page_last               4655
_journal_paper_doi               10.1021/ic702324q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C64 H66 Cu3 N12 O4, 4(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C64 H70 Cl4 Cu3 N12 O22'
_chemical_formula_weight         1691.77
_chemical_name_common            '[Cu3(pmap)3(C4O)4](ClO4)4.2H2O'
_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
_cell_angle_alpha                108.93(3)
_cell_angle_beta                 103.76(3)
_cell_angle_gamma                91.86(3)
_cell_formula_units_Z            2
_cell_length_a                   12.554(3)
_cell_length_b                   14.286(3)
_cell_length_c                   21.448(4)
_cell_measurement_reflns_used    10500
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.04
_cell_volume                     3508.9(16)
_computing_cell_refinement       'Bruker SAINT (1998)'
_computing_data_collection       'Bruker SMART (1998)'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut-)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26277
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1738
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.130
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         12907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_restrained_S_gt       1.190
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0804P)^2^+22.7844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1895
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                10521
_reflns_number_total             12915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702324q-file001.cif
_cod_data_source_block           ss877d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3508.9(12)
_cod_database_code               4304751