Strong Rail Spin1/2 Antiferromagnetic Ladder Systems: (Dimethylammonium)(3,5-Dimethylpyridinium)CuX4, X = Cl, Br
Firas Awwadi; Roger D. Willett; Brendan Twamley; Ryan Schneider; Christopher P. Landee; Inorganic Chemistry 47 (2008) 9327–9332; doi:10.1021/ic800905e

data_4305974
_publ_contact_author_address
;University Research Office
103 Morrill Hall
University of Idaho
Moscow, 
ID, 83844-3010
USA
;
_publ_contact_author_email       btwamley@uidaho.edu
_publ_contact_author_fax         '208 885 5752'
_publ_contact_author_name        'Brendan Twamley'
_publ_contact_author_phone       '208 885 2847'
_publ_section_title
;
Strong Rail Spin1/2 Antiferromagnetic Ladder Systems:
(Dimethylammonium)(3,5-Dimethylpyridinium)CuX4, X = Cl, Br
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9327
_journal_page_last               9332
_journal_paper_doi               10.1021/ic800905e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C14 H25.4 Cl15 Cu7.51 N4 O1.28'
_chemical_formula_weight         1279.20
_chemical_name_common            {[Cu(TIM)]2[Cu13Cl30(H2O)4]xH2O}n
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.7616(10)
_cell_angle_beta                 107.115(2)
_cell_angle_gamma                109.192(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4539(13)
_cell_length_b                   9.7873(13)
_cell_length_c                   10.9255(15)
_cell_measurement_reflns_used    9369
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.27
_cell_volume                     877.0(2)
_computing_cell_refinement       'Bruker SAINT+ v. 6.45a'
_computing_data_collection       'Bruker SMART v. 5.630'
_computing_data_reduction        'Bruker SAINT+ v. 6.45a'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      89(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker/Siemens SAMRT APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12823
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'normal-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.629
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2001'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0305P)^2^+0.8611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                2974
_reflns_number_total             3178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic800905e_si_002_1.cif
_cod_data_source_block           bt850
_cod_original_formula_sum        'C14 H25.40 Cl15 Cu7.51 N4 O1.28'
_cod_database_code               4305974