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_4307172
_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         'C30 H32 Cu2 N4 O10, 2(H3 B O3), 4(H2 O)'
_chemical_formula_sum            'C30 H46 B2 Cu2 N4 O20'
_chemical_formula_weight         931.41
_chemical_name_systematic
;
 bis[mu2-glutarato,O,O'-aquo-(2,2'bipyridine)-copper(II)] 
 bis(orthoboric acid) tetrahydrated
;
_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                101.13(2)
_cell_angle_beta                 94.29(2)
_cell_angle_gamma                111.49(2)
_cell_formula_units_Z            1
_cell_length_a                   8.748(2)
_cell_length_b                   10.528(2)
_cell_length_c                   12.232(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1015.4(4)
_computing_cell_refinement       'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_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 0.907
_diffrn_measured_fraction_theta_max 0.907
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12195
_diffrn_reflns_theta_full        29.65
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.7738
_exptl_absorpt_correction_T_min  0.6771
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0706P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                4182
_reflns_number_total             5207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061720vsi20060911_023753_1.cif
_cod_data_source_block           ind438complex1
_cod_database_code               4307172