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_4329380
_publ_contact_author_address
;Carlson School of Chemistry and Biochemistry
Clark University
950 Main St.
Worcester,MA  01610
USA
;
_publ_contact_author_email       mturnbull@clarku.edu
_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            'C8 H6 Br2 Cu N2'
_chemical_formula_weight         353.51
_chemical_name_systematic
; 
 catena-quinoxalinodibromocopper(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                 107.547(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1018(3)
_cell_length_b                   6.95350(10)
_cell_length_c                   10.3240(7)
_cell_measurement_reflns_used    4523
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      71.5
_cell_measurement_theta_min      7.05
_cell_volume                     896.79(8)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      138(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_source         'Rigaku MM007 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4737
_diffrn_reflns_theta_full        63.02
_diffrn_reflns_theta_max         63.02
_diffrn_reflns_theta_min         7.09
_exptl_absorpt_coefficient_mu    13.443
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.618
_exptl_crystal_description       chip
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.889
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         792
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1248P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                669
_reflns_number_total             792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3005147_si_004.cif
_cod_data_source_block           mmte
_cod_original_cell_volume        896.79(7)
_cod_database_code               4329380