Porous 2D coordination polymeric formate built up by Mn(ii) linking of Fe3O units: influence of guest molecules on magnetic properties
Lytvynenko, Anton S.; Kolotilov, Sergey V.; Cador, Olivier; Gavrilenko, Konstantin S.; Golhen, Stéphane; Ouahab, Lahcène; Pavlishchuk, Vitaly V.; Dalton Transactions  (2009) 3503–3509; doi:10.1039/b900359b

data_7001219
_publ_section_title
;
 Porous 2D coordination polymeric formate built up by Mn(ii) linking of
 Fe3O units: influence of guest molecules on magnetic properties
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3503
_journal_page_last               3509
_journal_paper_doi               10.1039/b900359b
_journal_year                    2009
_chemical_formula_moiety         '[Mn(H2O)3 Fe3O(CO2H)9], 3.5 CO2H2'
_chemical_formula_sum            'C12.5 H22 Fe3 Mn O29'
_chemical_formula_weight         858.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.369(5)
_cell_length_b                   12.369(5)
_cell_length_c                   12.992(5)
_cell_measurement_reflns_used    12857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1721.4(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6483
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.309
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3273
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0983P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                2699
_reflns_number_total             3273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900359b.txt
_cod_data_source_block           1tiers
_cod_original_formula_sum        'C12.50 H22 Fe3 Mn O29'
_cod_database_code               7001219