Oxalate and 2,2'-bipyrimidine as bis-chelating ligands in the honeycomb layered compound {[Fe2(bpym)(ox)2]·5H2O}n
Armentano, Donatella; de Munno, Giovanni; Lloret, Francesc; Julve, Miguel; Curély, Jacques; Babb, Amy M.; Lu, Jack Y.; New Journal of Chemistry 27 (2003) 161–; doi:10.1039/b207241f

data_7050433
_publ_section_title
;
 Oxalate and 2,2'-bipyrimidine as bis-chelating ligands in the
 honeycomb layered compound {[Fe2(bpym)(ox)2]&#x00B7;5H2O}n
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              161
_journal_paper_doi               10.1039/b207241f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C12 H16 Fe2 N4 O13'
_chemical_formula_weight         544.04
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.674(3)
_cell_length_b                   16.940(4)
_cell_length_c                   6.1570(10)
_cell_measurement_temperature    293(2)
_cell_volume                     988.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1256
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.7277
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0412P)^2^+3.0615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                876
_reflns_number_total             1123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207241f.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7050433