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_4335872
_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            'C32 H28 Mn N2 O6 S3'
_chemical_formula_weight         687.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.405(3)
_cell_angle_beta                 91.005(2)
_cell_angle_gamma                97.203(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1891(5)
_cell_length_b                   10.1201(6)
_cell_length_c                   16.8042(10)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.27
_cell_volume                     1542.79(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31722
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_correction_T_min  0.8196
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       brick
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         8938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.7331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                7809
_reflns_number_total             8938
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic401305c_si_002_5.cif
_cod_data_source_block           5
_cod_database_code               4335872