Synthesis, Characterization, and Magnetic Properties of Self-assembled Compounds Based on Discrete Homotrinuclear Complexes of Cu(II)
Javier Tercero; Carmen Diaz; Mohamed Salah El Fallah; Joan Ribas; Xavier Solans; Miguel Angel Maestro; José Mahía; Inorganic Chemistry 40 (2001) 3077–3083; doi:10.1021/ic001028e

data_4319817
_publ_section_title
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 Synthesis, Characterization, and Magnetic Properties of Self-assembled
 Compounds Based on Discrete Homotrinuclear Complexes of Cu(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3077
_journal_page_last               3083
_journal_paper_doi               10.1021/ic001028e
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C22 H44 Cl2 Cu3 N6 O18'
_chemical_formula_weight         922.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.13(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.572(4)
_cell_length_b                   17.279(6)
_cell_length_c                   22.023(19)
_cell_measurement_temperature    293(2)
_cell_volume                     7624(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11093
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.872
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             3768
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.154
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         11040
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.163
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_obs          0.0441
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1667
_refine_ls_wR_factor_obs         0.1187
_reflns_number_observed          5714
_reflns_number_total             11093
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001028e_1.cif
_cod_data_source_block           for_complex1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7623.7(72)
_cod_database_code               4319817