Structure and Magnetic Properties of a New Cobalt(II) Thiophenedicarboxylate Coordination Polymer Showing Unprecedented Coordination
Aude Demessence; Guillaume Rogez; Richard Welter; Pierre Rabu; Inorganic Chemistry 46 (2007) 3423–3425; doi:10.1021/ic070046u

data_4308073
_publ_contact_author_address
;
Institut Le Bel, rue Blaise Pascal, 67000 STRASBOURG, FRANCE
;
_publ_contact_author_email       welter@chimie.u-strasbg.fr
_publ_contact_author_fax         0390241232
_publ_contact_author_name
;
Richard Welter
;
_publ_contact_author_phone       0390241593
_publ_section_title
;
Structure and Magnetic Properties of a New Cobalt(II)
Thiophenedicarboxylate Coordination Polymer Showing Unprecedented
Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3423
_journal_page_last               3425
_journal_paper_doi               10.1021/ic070046u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C6 H2 Co O4 S, 1.5(H2 O)'
_chemical_formula_sum            'C6 H5 Co O5.5 S'
_chemical_formula_weight         256.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             10-12-06
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.440(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.8280(5)
_cell_length_b                   7.5130(2)
_cell_length_c                   10.7300(3)
_cell_measurement_reflns_used    4577
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1554.65(7)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7242
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1767
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0262P)^2^+1.8851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                1595
_reflns_number_total             1767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070046usi20070111_051330.cif
_cod_data_source_block           shelxs97
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 H5 Co O5.50 S'
_cod_database_code               4308073