Syntheses, crystal structures and magnetic properties of di- and trinuclear croconato-bridged copper(ii) complexes
Castro, Isabel; Calatayud, María Luisa; Lloret, Francesc; Sletten, Jorunn; Julve, Miguel; Journal of the Chemical Society, Dalton Transactions  (2002) 2397–; doi:10.1039/b201090a

data_7011532
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of di- and
 trinuclear croconato-bridged copper(ii) complexes
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2397
_journal_paper_doi               10.1039/b201090a
_journal_year                    2002
_chemical_formula_sum            'C35 H28 Cu2 N8 O14'
_chemical_formula_weight         911.73
_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 if bound to C, difmap if bound to O'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.678(12)
_cell_angle_beta                 72.591(12)
_cell_angle_gamma                79.610(12)
_cell_formula_units_Z            2
_cell_length_a                   9.5413(14)
_cell_length_b                   13.473(2)
_cell_length_c                   15.059(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      15
_cell_volume                     1816.9(5)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express'
_computing_data_reduction        XCAD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       'omega/2theta scan'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6037
_diffrn_reflns_theta_full        23.95
_diffrn_reflns_theta_max         23.95
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  '3 hours'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   'empirical, psi-scan'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0613P)^2^+2.8758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                4484
_reflns_number_total             5648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201090a.txt
_cod_data_source_block           cuterpcr
_cod_database_code               7011532