Synthesis, Structure, Magnetic Behavior, and Theoretical Analysis of Diazine-Bridged Magnetic Ladders: Cu(quinoxoline)X2 and Cu(2,3-dimethylpyrazine)X2 (X = Cl, Br)
Joaquim Jornet-Somoza; Núria Codina-Castillo; Mercè Deumal; Fernando Mota; Juan J. Novoa; Robert T. Butcher; Mark M. Turnbull; Brian Keith; Christopher P. Landee; Jan L. Wikaira; Inorganic Chemistry 51 (2012) 6315–6325; doi:10.1021/ic3005147

data_4329378
_publ_contact_author_address
;Carlson School of Chemistry and Biochemistry
Clark University
950 Main St.
Worcester, MA  01610        
;
_publ_contact_author_email       mturnbull
_publ_contact_author_fax         508-793-8861
_publ_contact_author_name        'Mark M. Turnbull'
_publ_contact_author_phone       508-793-7167
_publ_section_title
;
 Synthesis, Structure, Magnetic Behavior, and Theoretical Analysis of
 Diazine-Bridged Magnetic Ladders: Cu(quinoxoline)X2 and
 Cu(2,3-dimethylpyrazine)X2 (X = Cl, Br)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6315
_journal_page_last               6325
_journal_paper_doi               10.1021/ic3005147
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C6 H8 Cl2 Cu N2'
_chemical_formula_weight         242.58
_chemical_name_systematic
; 
 catena-2,3-dimethylpyrazinodichlorocoppyer(II)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 105.982(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8193(10)
_cell_length_b                   6.9031(5)
_cell_length_c                   9.5759(7)
_cell_measurement_reflns_used    2027
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      3.38
_cell_volume                     814.65(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1386
_diffrn_reflns_theta_full        22.71
_diffrn_reflns_theta_max         22.71
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    3.265
_exptl_absorpt_correction_T_max  0.7265
_exptl_absorpt_correction_T_min  0.5172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'via SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+3.6388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                573
_reflns_number_total             575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3005147_si_002.cif
_cod_data_source_block           rtbe
_cod_database_code               4329378