Manganese(II) Butyrate-Based MOFs: Structures, Thermal and Magnetic Properties
Martínez Casado, F. J.; Fabelo, O.; Rodríguez-Velamazán, J. A.; Ramos Riesco, M.; Rodríguez Cheda, J. A.; Labrador, A.; Rodríguez-Blanco, C.; Campo, J.; Sánchez-Alarcos, V.; Müller, H.; Crystal Growth & Design 11 (2011) 4080–; doi:10.1021/cg200649n

data_4501031
_publ_section_title
;
 Manganese(II) Butyrate-Based MOFs: Structures, Thermal and Magnetic
 Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4080
_journal_paper_doi               10.1021/cg200649n
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         5(Mn+2),10(C4O2H7-),2(H2O)
_chemical_formula_sum            'C40 H74 Mn5 O22'
_chemical_formula_weight         1181.69
_chemical_name_common            'Pentamanganese(II) decabutyrate dihydrate'
_chemical_name_systematic        'Manganese(II) butyrate hydrate (0.4)'
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_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            48
_cell_length_a                   40.580(5)
_cell_length_b                   40.580(5)
_cell_length_c                   40.580(5)
_cell_measurement_temperature    298(2)
_cell_volume                     66825(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'CCD Server Software Huber'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9.77
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ADSCq210rCCD-HUBER
_diffrn_measurement_method       'f\ scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.75130
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            13744
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             29520
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.000387(17)
_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   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         13744
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+83.1385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                12572
_reflns_number_total             13744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200649n_si_003.cif
_cod_data_source_block           MnC4_cubic_298K
_cod_original_cell_volume        66825(13)
_cod_original_sg_symbol_H-M      Ia-3
_cod_database_code               4501031