Importance of Halogen...Halogen Contacts for the Structural and Magnetic Properties of CuX2(pyrazine-N,N'-dioxide)(H2O)2 (X = Cl and Br)
John A. Schlueter; Hyunsoo Park; Gregory J. Halder; William R. Armand; Cortney Dunmars; Karena W. Chapman; Jamie L. Manson; John Singleton; Ross McDonald; Alex Plonczak; Jinhee Kang; Chaghoon Lee; Myung-Hwan Whangbo; Tom Lancaster; Andrew J. Steele; Isabel Franke; Jack D. Wright; Stephen J. Blundell; Francis L. Pratt; Josepth deGeorge; Mark M. Turnbull; Christopher P. Landee; Inorganic Chemistry 51 (2012) 2121–2129; doi:10.1021/ic201924q

data_4328306
_publ_contact_author_address
;
Materials Science Division
Argonne National Laboratory
Argonne, IL 60439-4831, USA
;
_publ_contact_author_email       JASchlueter@anl.gov
_publ_contact_author_fax         '(630) 252-9151'
_publ_contact_author_name        'Dr. John Schlueter'
_publ_contact_author_phone       '(630) 252-3588'
_publ_section_title
;
 Importance of Halogen...Halogen Contacts for the Structural and Magnetic
 Properties of CuX2(pyrazine-N,N'-dioxide)(H2O)2 (X = Cl and Br)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2121
_journal_page_last               2129
_journal_paper_doi               10.1021/ic201924q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Cu 2+, C4 H4 N2 O2, 2(Br 1-), 2(H2 O)'
_chemical_formula_sum            'C4 H8 Br2 Cu N2 O4'
_chemical_formula_weight         371.48
_chemical_name_common
; 
Copper(II) pyrazine dioxide dibromide dihydrate 
;
_chemical_name_systematic
; 
catena-((\m~2~-pyrazine N,N'dioxide)-diaqua-dibromo-copper) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.593(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3457(8)
_cell_length_b                   5.6766(3)
_cell_length_c                   10.6979(5)
_cell_measurement_reflns_used    4607
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.514
_cell_measurement_theta_min      2.604
_cell_volume                     950.01(8)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'Diamond 3.1a (Crystal Impact, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '3-circle goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5986
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.60
_diffrn_source_type              'Bruker APEX II'
_exptl_absorpt_coefficient_mu    10.695
_exptl_absorpt_correction_T_max  0.343
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.897
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.0149(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1574
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0426P)^2^+0.0621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                1498
_reflns_number_total             1574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201924q_si_001_2.cif
_cod_data_source_block           CuBr2H2O2PyzNO
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4328306