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_4335869
_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            'C71 H95.5 Mn3 N1.5 O16 S6'
_chemical_formula_weight         1583.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 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            16
_cell_length_a                   18.515(2)
_cell_length_b                   57.377(5)
_cell_length_c                   48.822(5)
_cell_measurement_temperature    90(2)
_cell_volume                     51865(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33113
_diffrn_reflns_theta_full        56.25
_diffrn_reflns_theta_max         56.25
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    3.553
_exptl_absorpt_correction_T_max  0.8151
_exptl_absorpt_correction_T_min  0.4055
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.811
_exptl_crystal_description       prism
_exptl_crystal_F_000             13296
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.479(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1748
_refine_ls_number_reflns         33113
_refine_ls_number_restraints     2460
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2588
_reflns_number_gt                17392
_reflns_number_total             20159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401305c_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        51866(9)
_cod_original_formula_sum        'C71 H95.50 Mn3 N1.50 O16 S6'
_cod_database_code               4335869