An alternative strategy to construct Fe(ii)-based MOFs with multifarious structures and magnetic behaviors
Li, Qipeng; Tian, Chongbin; Zhang, Huabin; Qian, Jinjie; Du, Shaowu; CrystEngComm 16 (2014) 9208–; doi:10.1039/C4CE01414F

data_7217633
_publ_section_title
;
 An alternative strategy to construct Fe(ii)-based MOFs with multifarious
 structures and magnetic behaviors
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              9208
_journal_paper_doi               10.1039/C4CE01414F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C13 H11 Fe N O6'
_chemical_formula_weight         333.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                113.983(3)
_cell_angle_beta                 99.6830(10)
_cell_angle_gamma                103.652(5)
_cell_formula_units_Z            2
_cell_length_a                   7.292(3)
_cell_length_b                   10.070(4)
_cell_length_c                   10.272(4)
_cell_measurement_temperature    173(2)
_cell_volume                     639.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7038
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.208
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             340
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0365
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                2645
_reflns_number_total             2907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01414f2.cif
_cod_data_source_block           a7
_cod_depositor_comments
'Adding full bibliography for 7217628--7217633.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7217633