Structural Study of Hydrated/Dehydrated Manganese Thiophene-2,5-diphosphonate Metal Organic Frameworks, Mn2(O3P-C4H2S-PO3).2H2O
Jean-Michel Rueff; Olivier Perez; Alain Pautrat; Nicolas Barrier; Gary B. Hix; Sylvie Hernot; Hélène Couthon-Gourvès; Paul-Alain Jaffrès; Inorganic Chemistry 51 (2012) 10251–10261; doi:10.1021/ic301187y

data_4330474
_publ_section_title
;
 Structural Study of Hydrated/Dehydrated Manganese
 Thiophene-2,5-diphosphonate Metal Organic Frameworks,
 Mn2(O3P-C4H2S-PO3).2H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10251
_journal_page_last               10261
_journal_paper_doi               10.1021/ic301187y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C4 H6 Mn2 O8 P2 S'
_chemical_formula_weight         386
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5359(3)
_cell_length_b                   7.5524(3)
_cell_length_c                   18.3050(9)
_cell_measurement_temperature    293
_cell_volume                     1041.81(8)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22606
_diffrn_reflns_theta_full        41.99
_diffrn_reflns_theta_max         41.99
_diffrn_reflns_theta_min         5.84
_exptl_absorpt_coefficient_mu    2.957
_exptl_crystal_density_diffrn    2.46
_exptl_crystal_F_000             760
_refine_ls_extinction_coef       4300(1000)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.48
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     114
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.3472
_refine_ls_shift/su_mean         0.0290
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0016F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                2560
_reflns_number_total             3701
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic301187y_si_002_1.cif
_cod_data_source_block           I_4
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yab;-2zc'
_cod_original_formula_sum        'C4 H6 Mn2 O8 P2 S1'
_cod_database_code               4330474
_cod_database_fobs_code          4330474