Synthesis, Structure, and Magnetic Properties of Bithiophene- and Terthiophene-Linked Manganese Metal-Organic Frameworks
Lyndsey D. Earl; Brian O. Patrick; Michael O. Wolf; Inorganic Chemistry 52 (2013) 10021–10030; doi:10.1021/ic401305c

data_4335870
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of Bithiophene- and
 Terthiophene-Linked Manganese Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10021
_journal_page_last               10030
_journal_paper_doi               10.1021/ic401305c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C14 H6 Mn O6 S3'
_chemical_formula_weight         421.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   6.5962(5)
_cell_length_b                   7.1987(7)
_cell_length_c                   32.446(2)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      66.125
_cell_measurement_theta_min      5.459
_cell_volume                     1540.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            1927
_diffrn_reflns_theta_full        65.33
_diffrn_reflns_theta_max         65.33
_diffrn_reflns_theta_min         6.30
_exptl_absorpt_coefficient_mu    11.059
_exptl_absorpt_correction_T_max  0.6660
_exptl_absorpt_correction_T_min  0.2048
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_description       plate
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         1534
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0775
_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^)+(0.1572P)^2^+0.8284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                1377
_reflns_number_total             1534
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic401305c_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        1540.6(2)
_cod_database_code               4335870