Crystal structures and magnetic properties of two- and three-dimensional malonato-bridged manganese(II) complexes
Yolanda Rodríguez-Martín; María Hernández-Molina; Joaquín Sanchiz; Catalina Ruiz-Pérez; Francesc Lloret; Miguel Julve; Dalton Trans.  (2003) 2359–2365; doi:10.1039/b300291h

data_7012698
_publ_section_title
;
 Crystal structures and magnetic properties of two- and
 three-dimensional malonato-bridged manganese(II) complexes
;
_journal_issue                   11
_journal_name_full               'Dalton Trans.'
_journal_page_first              2359
_journal_page_last               2365
_journal_paper_doi               10.1039/b300291h
_journal_year                    2003
_chemical_formula_sum            'C13 H12 Mn N2 O5'
_chemical_formula_weight         331.19
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2540(10)
_cell_length_b                   7.7270(10)
_cell_length_c                   24.4130(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     1368.4(3)
_computing_cell_refinement       'Enraf-Nonius CAD-4 Express'
_computing_data_collection       'Enraf-Nonius CAD-4 Express'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'MACH-3 four-circle diffractometer'
_diffrn_measurement_method       w-scan
_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  0.0049
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            2177
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        <10%
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.186
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.13(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.450
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.450
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          1.996
_refine_ls_shift/su_mean         0.153
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2844
_refine_ls_wR_factor_ref         0.3615
_reflns_number_gt                1414
_reflns_number_total             2133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300291h.txt
_cod_data_source_block           COMPOUND_1
_cod_original_sg_symbol_H-M      P21cn
_cod_database_code               7012698