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_4330475
_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           3
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      3
_symmetry_space_group_name_Hall  'P 2y'
_symmetry_space_group_name_H-M   'P 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.16(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.621(10)
_cell_length_b                   4.968(5)
_cell_length_c                   19.669(13)
_cell_measurement_temperature    293
_cell_volume                     1085.0(16)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.9
_diffrn_measured_fraction_theta_max 0.86
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16622
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         39.99
_diffrn_reflns_theta_min         5.82
_exptl_absorpt_coefficient_mu    2.839
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_F_000             760
_refine_diff_density_max         3.43
_refine_diff_density_min         -3.49
_refine_ls_abs_structure_details
'  1755 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.59
_refine_ls_goodness_of_fit_ref   1.55
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    36
_refine_ls_number_parameters     226
_refine_ls_number_reflns         8028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2076
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.2864
_refine_ls_shift/su_mean         0.0498
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                3213
_reflns_number_total             8028
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic301187y_si_002_2.cif
_cod_data_source_block           I_3
_cod_original_formula_sum        'C4 H6 Mn2 O8 P2 S1'
_cod_database_code               4330475
_cod_database_fobs_code          4330475