Syntheses, Crystal Structures, and Magnetic Properties of Metal-Organic Hybrid Materials of Cu(II): Effect of a Long Chain Dicarboxylate Backbone, and Counteranion in Their Structural Diversity
A. K. Ghosh; D. Ghoshal; E. Zangrando; J. Ribas; N. Ray Chaudhuri; Inorganic Chemistry 46 (2007) 3057–3071; doi:10.1021/ic061720v

data_4307174
_publ_section_title
;
Syntheses, Crystal Structures, and Magnetic Properties of Metal-Organic
Hybrid Materials of Cu(II): Effect of a Long Chain Dicarboxylate
Backbone, and Counteranion in Their Structural Diversity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3057
_journal_page_last               3071
_journal_paper_doi               10.1021/ic061720v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C29 H24 Cu2 N4 O5, 2(Cl O4 1-)'
_chemical_formula_sum            'C29 H24 Cl2 Cu2 N4 O13'
_chemical_formula_weight         834.50
_chemical_name_systematic
;
 bis(mu4-glutarato,O,O',O'',O''')-tetra(copper(II)-
 -(1,10phenanthroline,N,N'))-bis((perchlorate)-(aquo))  
 bis(perchlorate)
;
_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                79.52(2)
_cell_angle_beta                 77.65(2)
_cell_angle_gamma                66.99(3)
_cell_formula_units_Z            2
_cell_length_a                   10.619(3)
_cell_length_b                   11.937(2)
_cell_length_c                   14.120(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1599.7(7)
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Scala (Acta Cryst. D50, 760, 1994)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17674
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.7427
_exptl_absorpt_correction_T_min  0.5621
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Quadratic fit to sin(theta)/lambda - 18 parameters
;
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0842P)^2^+2.1799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                3707
_reflns_number_total             6001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061720vsi20060911_023753_3.cif
_cod_data_source_block           ind280complex3
_cod_original_cell_volume        1599.7(6)
_cod_database_code               4307174