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_4313489
_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_sum            'C18 H20 Mn N2 O4'
_chemical_formula_weight         383.30
_chemical_name_systematic
;
 catena-manganese(II)-adipato-[1,2-(bis-pyridine)-ethane]
;
_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                97.19(1)
_cell_angle_beta                 94.64(1)
_cell_angle_gamma                105.02(1)
_cell_formula_units_Z            2
_cell_length_a                   8.492(2)
_cell_length_b                   9.444(2)
_cell_length_c                   11.533(3)
_cell_measurement_temperature    293(2)
_cell_volume                     880.1(4)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.1182
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5390
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             398
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.031(18)
_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   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3117
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1358P)^2^+1.4768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2572
_refine_ls_wR_factor_ref         0.2785
_reflns_number_gt                2077
_reflns_number_total             3117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026150n_2.cif
_cod_data_source_block           complex-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1358P)^2^+1.4768P] 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^)+(0.1358P)^2^+1.4768P] 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        880(2)
_cod_database_code               4313489