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#$Date: 2016-03-23 16:50:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179396 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/93/4329380.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4329380
loop_
_publ_author_name
'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'
_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       ω-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/[σ²(Fo²)+(0.1248P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.04139(14) 0.0000 0.83934(18) 0.0294(7) Uani 1 2 d S
Br1 Br -0.13653(11) 0.0000 0.86830(12) 0.0315(6) Uani 1 2 d S
Br2 Br 0.19013(11) 0.0000 0.75275(13) 0.0331(6) Uani 1 2 d S
N1 N 0.0398(6) 0.3003(10) 0.8301(7) 0.0274(17) Uani 1 1 d U
C2 C 0.1022(7) 0.4021(11) 0.9293(8) 0.029(2) Uani 1 1 d .
H2 H 0.1495 0.3366 1.0044 0.035 Uiso 1 1 calc R
C3 C -0.0246(6) 0.3981(11) 0.7178(8) 0.0234(19) Uani 1 1 d .
C4 C -0.0861(7) 0.2967(14) 0.6038(9) 0.034(2) Uani 1 1 d .
H4 H -0.0859 0.1600 0.6039 0.041 Uiso 1 1 calc R
C5 C -0.1463(7) 0.3950(10) 0.4924(9) 0.030(2) Uani 1 1 d U
H5 H -0.1882 0.3267 0.4149 0.036 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0296(13) 0.0192(12) 0.0381(10) 0.000 0.0083(9) 0.000
Br1 0.0317(10) 0.0234(10) 0.0383(9) 0.000 0.0090(7) 0.000
Br2 0.0360(11) 0.0227(10) 0.0421(9) 0.000 0.0140(7) 0.000
N1 0.036(4) 0.006(4) 0.043(4) -0.001(3) 0.016(3) 0.001(3)
C2 0.031(5) 0.021(5) 0.033(4) 0.002(4) 0.006(4) -0.001(4)
C3 0.020(5) 0.014(5) 0.036(4) 0.012(4) 0.009(4) 0.007(3)
C4 0.031(5) 0.035(6) 0.036(5) -0.008(4) 0.012(4) -0.010(4)
C5 0.033(5) 0.015(4) 0.036(4) -0.007(4) 0.004(4) -0.003(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N1 175.0(4) . 6
N1 Cu1 Br2 88.88(18) . .
N1 Cu1 Br2 88.88(18) 6 .
N1 Cu1 Br1 90.52(19) . .
N1 Cu1 Br1 90.52(19) 6 .
Br2 Cu1 Br1 165.70(10) . .
N1 Cu1 Br1 92.5(2) . 5_557
N1 Cu1 Br1 92.5(2) 6 5_557
Br2 Cu1 Br1 104.35(8) . 5_557
Br1 Cu1 Br1 89.95(7) . 5_557
Cu1 Br1 Cu1 90.05(7) . 5_557
C2 N1 C3 117.9(7) . .
C2 N1 Cu1 120.6(5) . .
C3 N1 Cu1 121.5(5) . .
N1 C2 C2 122.7(4) . 6_565
N1 C3 C4 120.4(7) . .
N1 C3 C3 119.3(4) . 6_565
C4 C3 C3 120.2(5) . 6_565
C5 C4 C3 119.7(8) . .
C4 C5 C5 120.1(5) . 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.090(7) .
Cu1 N1 2.090(7) 6
Cu1 Br2 2.377(2) .
Cu1 Br1 2.438(2) .
Cu1 Br1 2.898(2) 5_557
Br1 Cu1 2.898(2) 5_557
N1 C2 1.309(10) .
N1 C3 1.389(10) .
C2 C2 1.362(16) 6_565
C3 C4 1.400(12) .
C3 C3 1.418(16) 6_565
C4 C5 1.366(12) .
C5 C5 1.460(14) 6_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Cu1 Br1 Cu1 -92.5(2) . 5_557
N1 Cu1 Br1 Cu1 92.5(2) 6 5_557
Br2 Cu1 Br1 Cu1 180.000(1) . 5_557
Br1 Cu1 Br1 Cu1 0.0 5_557 5_557
Br2 Cu1 N1 C2 -84.3(6) . .
Br1 Cu1 N1 C2 110.0(6) . .
Br1 Cu1 N1 C2 20.0(6) 5_557 .
Br2 Cu1 N1 C3 93.9(6) . .
Br1 Cu1 N1 C3 -71.9(6) . .
Br1 Cu1 N1 C3 -161.8(6) 5_557 .
C3 N1 C2 C2 3.3(8) . 6_565
Cu1 N1 C2 C2 -178.42(19) . 6_565
C2 N1 C3 C4 174.5(8) . .
Cu1 N1 C3 C4 -3.7(10) . .
C2 N1 C3 C3 -3.2(8) . 6_565
Cu1 N1 C3 C3 178.6(2) . 6_565
N1 C3 C4 C5 -177.8(8) . .
C3 C3 C4 C5 -0.1(10) 6_565 .
C3 C4 C5 C5 0.1(10) . 6_565
