Synthesis, Structure, and Magnetic Properties of an Antiferromagnetic Spin-Ladder Complex: Bis(2,3-dimethylpyridinium) Tetrabromocuprate
Alexander Shapiro; Christopher P. Landee; Mark M. Turnbull; Joaquim Jornet; Mercè Deumal; Juan J. Novoa; Michael A. Robb; William Lewis; Journal of the American Chemical Society 129 (2007) 952–959; doi:10.1021/ja066330m

data_4109020
_publ_contact_author_address
;Carlson School of Chemistry and Biochemistry
Clark University
950 Main St.
Worcester,  MA  10610
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, and Magnetic Properties of an Antiferromagnetic
 Spin-Ladder Complex: Bis(2,3-dimethylpyridinium) Tetrabromocuprate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              952
_journal_page_last               959
_journal_paper_doi               10.1021/ja066330m
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C14 H20 Br4 Cu N2'
_chemical_formula_weight         599.50
_chemical_name_systematic
; 
 Bis(2,3-dimethylpyridinium) tetrabromocuprate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.972(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5037(6)
_cell_length_b                   31.613(3)
_cell_length_c                   8.2016(7)
_cell_measurement_reflns_used    4392
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.58
_cell_volume                     1921.7(3)
_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      88(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16513
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    9.448
_exptl_absorpt_correction_T_max  0.7481
_exptl_absorpt_correction_T_min  0.2749
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via SADABS'
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.9024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                2990
_reflns_number_total             3895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066330mrom20060905_081904.cif
_cod_data_source_block           magi
_cod_database_code               4109020