Synthesis, Crystal Structure and Catalytic Behavior of Homo- and Heteronuclear Coordination Polymers [M(tdc)(bpy)] (M2+= Fe2+, Co2+, Zn2+, Cd2+; tdc2-= 2,5-thiophenedicarboxylate)
Florian Kettner; Christian Worch; Jens Moellmer; Roger Gläser; Reiner Staudt; Harald Krautscheid; Inorganic Chemistry 52 (2013) 8738–8742; doi:10.1021/ic400857s

data_4335554
_publ_contact_author_address
;
Universit\"at Leipzig
Fakult\"at f\"ur Chemie und Mineralogie
Institut f\"ur Anorganische  Chemie
Johannisallee 29
D-04103 Leipzig
Germany
;
_publ_contact_author_email       Krautscheid@rz.uni-leipzig.de
_publ_contact_author_fax         00493419736199
_publ_contact_author_name        'Harald Krautscheid'
_publ_contact_author_phone       00493419736172
_publ_section_title
;
 Synthesis, Crystal Structure and Catalytic Behavior of Homo- and
 Heteronuclear Coordination Polymers [M(tdc)(bpy)] (M2+= Fe2+, Co2+, Zn2+,
 Cd2+; tdc2-= 2,5-thiophenedicarboxylate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8738
_journal_page_last               8742
_journal_paper_doi               10.1021/ic400857s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C16 H10 Cd N2 O4 S'
_chemical_formula_sum            'C16 H10 Cd N2 O4 S'
_chemical_formula_weight         438.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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            8
_cell_length_a                   19.1588(13)
_cell_length_b                   11.6924(8)
_cell_length_c                   15.8248(9)
_cell_measurement_reflns_used    16997
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      1.15
_cell_volume                     3545.0(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA, STOE X-RED'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate (34 cm diameter / schwenk)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11026
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       needle
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         4.129
_refine_diff_density_min         -5.142
_refine_diff_density_rms         0.367
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         7027
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.1400
_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^)+(0.0164P)^2^+331.5233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3210
_refine_ls_wR_factor_ref         0.3270
_reflns_number_gt                6126
_reflns_number_total             7027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400857s_si_002.cif
_cod_data_source_block           ip2-731
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4335554