Intermolecular Magnetic Couplings in the Dinuclear Copper(II) Complex μ-Chloro-μ-[2,5-bis(2-pyridyl)-1,3,4-thiadiazole] Aqua Chlorocopper(II) Dichlorocopper(II): Synthesis, Crystal Structure, and EPR and Magnetic Characterization
Fouad Bentiss; Michel Lagrenée; Olivier Mentré; Pierre Conflant; Hervé Vezin; Jean Pierre Wignacourt; Elizabeth M. Holt; Inorganic Chemistry 43 (2004) 1865–1873; doi:10.1021/ic030128s

data_4310692
_publ_contact_author_address
;                                        Department of Chemistry
                                          Oklahoma State University
                                          Stillwater, Oklahoma 74078
;
_publ_contact_author_email       betsy@biochem.okstate.edu
_publ_contact_author_fax         '405 744 6007'
_publ_contact_author_name        'Dr Elizabeth M. Holt'
_publ_contact_author_phone       '405 744 5949'
_publ_section_title
;
 Intermolecular Magnetic Couplings in the Dinuclear Copper(II) Complex
 \m-Chloro-\m-[2,5-bis(2-pyridyl)-1,3,4-thiadiazole] Aqua Chlorocopper(II)
 Dichlorocopper(II): Synthesis, Crystal Structure, and EPR and Magnetic
 Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1865
_journal_page_last               1873
_journal_paper_doi               10.1021/ic030128s
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C12 H10 Cl4 Cu2 N4 O S'
_chemical_formula_sum            'C12 H10 Cl4 Cu2 N4 O S'
_chemical_formula_weight         527.18
_chemical_name_common
;
mu-chloro-mu-[2,5-di(2-pyridyl)-1,3,4-thiadiazole] 
aquachlorocopper(II) dichlorocopper(II)
;
_chemical_name_systematic
;
mu-chloro-mu-[2,5-di(2-pyridyl)-1,3,4-thiadiazole] 
aquachlorocopper(II) dichlorocopper(II)
;
_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
_cell_angle_alpha                79.054(5)
_cell_angle_beta                 82.478(6)
_cell_angle_gamma                67.099(5)
_cell_formula_units_Z            2
_cell_length_a                   9.296(3)
_cell_length_b                   9.933(3)
_cell_length_c                   10.412(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.2
_cell_measurement_theta_min      7.0
_cell_volume                     867.8(5)
_computing_cell_refinement       'XSCANS (Siemens, 1991)'
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        'XSCANS (Siemens, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD Brucker Smart'
_diffrn_measurement_method       \q/2\q
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3984
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    3.194
_exptl_absorpt_correction_T_max  23.29
_exptl_absorpt_correction_T_min  2.60
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XEMP,  Siemens (1991)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0968P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                2203
_reflns_number_total             2473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030128s.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4310692