Structural and Magnetic Properties of [BDTA]2[MCl4] [M = Cu (1), Co (2), and Mn (3)], Revealing anS=1/2Square-Lattice Antiferromagnet with Weak Magnetic Exchange
Staniland, Sarah S.; Harrison, Andrew; Robertson, Neil; Kamenev, Konstantin V.; Parsons, Simon; Inorganic Chemistry 45 (2006) 5767–5773; doi:10.1021/ic052024i

data_4332008
_publ_section_title
;
 Structural and Magnetic Properties of [BDTA]2[MCl4] [M = Cu (1), Co (2),
 and Mn (3)], Revealing anS=1/2Square-Lattice Antiferromagnet with Weak
 Magnetic Exchange
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5767
_journal_page_last               5773
_journal_paper_doi               10.1021/ic052024i
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' 2(C6 H4 N S2), Cl4 Cu '
_chemical_formula_sum            'C12 H8 Cl4 Cu N2 S4'
_chemical_formula_weight         513.83
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_date             03-21-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2295(3)
_cell_length_b                   8.2295(3)
_cell_length_c                   25.681(2)
_cell_measurement_reflns_used    5653
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.5
_cell_volume                     1739.24(16)
_computing_cell_refinement
; 
 SAINT (Siemens ,1995) 
;
_computing_data_collection
; 
 SMART (Siemens, 1993) 
;
_computing_data_reduction
; 
 SAINT (Siemens ,1995) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
 DIRDIF-96 (Beurskens et al 1996) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
; 
Bruker SMART 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31544
_diffrn_reflns_theta_full        28.054
_diffrn_reflns_theta_max         28.921
_diffrn_reflns_theta_min         2.599
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS (Siemens, 1996) 
;
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.91
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9225
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000793
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 36.6 59.6 35.9 14.9 3.32 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0734
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0734
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                1767
_reflns_number_total             2212
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            ic052024isup1.cif
_cod_data_source_block           sj6401
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1739.26(16)
_cod_original_sg_symbol_H-M      'P 43 21 2 '
_cod_original_formula_sum        ' C12 H8 Cl4 Cu1 N2 S4 '
_cod_database_code               4332008