Structural Analyses and Magnetic Properties of 3D Coordination Polymeric Networks of Nickel(II) Maleate and Manganese(II) Adipate with the Flexible 1,2-Bis(4-pyridyl)ethane Ligand
Partha Sarathi Mukherjee; Sanjit Konar; Ennio Zangrando; Talal Mallah; Joan Ribas; Nirmalendu Ray Chaudhuri; Inorganic Chemistry 42 (2003) 2695–2703; doi:10.1021/ic026150n

data_4313488
_publ_section_title
;
 Structural Analyses and Magnetic Properties of 3D Coordination Polymeric
 Networks of Nickel(II) Maleate and Manganese(II) Adipate with the
 Flexible 1,2-Bis(4-pyridyl)ethane Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2695
_journal_page_last               2703
_journal_paper_doi               10.1021/ic026150n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'(C4 H2 O4 2-)2 (Ni 2+)3 (C12 H12 N2)4 (H2 O)4 (N O3 1-)2 (H2 O)'
_chemical_formula_sum            'C56 H62 N10 Ni3 O19'
_chemical_formula_weight         1355.29
_chemical_name_systematic
;
 catena-bis-maleate-tetra-[1,2-(bis-pyridine)-ethane]-tetra-aqua-trinichel(II)
 bisnitrate solvated
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.955(4)
_cell_length_b                   12.705(3)
_cell_length_c                   17.058(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5964(3)
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.02 (Farrugia, 1999)'
_computing_structure_refinement  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12092
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  1.1094
_exptl_absorpt_correction_T_min  0.4770
_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            pale_green
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6095
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0613P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                3160
_reflns_number_total             6095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026150n_1.cif
_cod_data_source_block           complex-1
_cod_original_cell_volume        5963(2)
_cod_database_code               4313488