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_4307178
_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
'C16 H16 Cu N2 O4, C16 H17 Cu N2 O4 1+, B F4 1-, 3(H2 O)'
_chemical_formula_sum            'C32 H39 B Cu2 F4 N4 O11'
_chemical_formula_weight         869.56
_chemical_name_systematic
;
 catena-(copper(II)-(2,2'bipyridine)-mu3-adipate,O,O',O'')-
 -(copper(II)-(2,2'bipyridine)-hydrogenadipate,O',O'',O''')  
 (tetrafluoroborate) hydrated
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.122(3)
_cell_length_b                   14.368(3)
_cell_length_c                   21.533(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3691.1(14)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Supergui (Nonius BV, 1997-2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_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_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device       '135mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD2000
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23083
_diffrn_reflns_theta_full        64.77
_diffrn_reflns_theta_max         64.77
_diffrn_reflns_theta_min         5.93
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.4000
_exptl_absorpt_correction_T_min  0.2655
_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_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_coef       0.0008(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1216P)^2^+1.5170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                4975
_reflns_number_total             5273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061720vsi20060911_023753_7.cif
_cod_data_source_block           ind423complex7
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4307178