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#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005399.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_7005399
loop_
_publ_author_name
'Jess, Inke'
'Taborsky, Petr'
'Pospísil, Jirí'
'Näther, Christian'
_publ_section_title
;
 Synthesis, crystal structure, thermal and luminescence properties of
 CuX(2,3-dimethylpyrazine) (X=Cl, Br, I) coordination polymers.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2263
_journal_page_last               2270
_journal_paper_doi               10.1039/b701905j
_journal_year                    2007
_chemical_formula_sum            'C6 H8 Cu2 I2 N2'
_chemical_formula_weight         489.02
_chemical_name_systematic
;
?
;
_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                 92.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.3210(9)
_cell_length_b                   17.974(3)
_cell_length_c                   13.1672(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1021.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2859
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    10.154
_exptl_crystal_density_diffrn    3.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0325
_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/[σ²(Fo²)+(0.0421P)²+0.8077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                1592
_reflns_number_total             2238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701905j.txt
_cod_data_source_block           Compound_3
_cod_original_cell_volume        1021.5(3)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7005399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.1258(2) 0.44290(5) 0.70781(8) 0.0367(2) Uani 1 1 d . . .
Cu2 Cu 0.4908(2) 0.32473(5) 0.76654(7) 0.0350(2) Uani 1 1 d . . .
I1 I 0.01450(10) 0.36366(3) 0.87544(4) 0.02852(13) Uani 1 1 d . . .
I2 I 0.59272(10) 0.40279(3) 0.59915(4) 0.02803(13) Uani 1 1 d . . .
N1 N 0.1095(14) 0.5566(3) 0.7235(4) 0.0283(13) Uani 1 1 d . . .
C1 C 0.2606(15) 0.5944(4) 0.7983(5) 0.0265(14) Uani 1 1 d . . .
C2 C 0.2280(16) 0.6731(4) 0.8048(5) 0.0262(14) Uani 1 1 d . . .
N2 N 0.0462(14) 0.7106(3) 0.7370(4) 0.0272(12) Uani 1 1 d . . .
C3 C -0.0964(19) 0.6707(4) 0.6622(6) 0.0357(17) Uani 1 1 d . . .
H3 H -0.2215 0.6954 0.6137 0.043 Uiso 1 1 calc R . .
C4 C -0.0638(17) 0.5951(4) 0.6550(6) 0.0336(16) Uani 1 1 d . . .
H4 H -0.1645 0.5699 0.6013 0.040 Uiso 1 1 calc R . .
C5 C 0.4553(17) 0.5523(4) 0.8755(6) 0.0357(17) Uani 1 1 d . . .
H5B H 0.3491 0.5493 0.9379 0.054 Uiso 1 1 calc R . .
H5C H 0.6494 0.5775 0.8876 0.054 Uiso 1 1 calc R . .
H5A H 0.4923 0.5030 0.8507 0.054 Uiso 1 1 calc R . .
C6 C 0.3889(17) 0.7167(4) 0.8875(6) 0.0326(16) Uani 1 1 d . . .
H6C H 0.5530 0.7453 0.8600 0.049 Uiso 1 1 calc R . .
H6C' H 0.4739 0.6833 0.9385 0.049 Uiso 1 1 calc R . .
H6A H 0.2438 0.7496 0.9175 0.049 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
N1 Cu1 I2 110.99(17) . . ?
N1 Cu1 I1 115.86(17) . . ?
I2 Cu1 I1 118.20(4) . . ?
N1 Cu1 Cu2 139.95(18) . . ?
I2 Cu1 Cu2 59.59(3) . . ?
I1 Cu1 Cu2 58.61(3) . . ?
N1 Cu1 I2 106.31(17) . 1_455 ?
I2 Cu1 I2 106.88(4) . 1_455 ?
I1 Cu1 I2 96.38(4) . 1_455 ?
Cu2 Cu1 I2 113.68(4) . 1_455 ?
N2 Cu2 I1 102.34(16) 2_546 . ?
N2 Cu2 I2 121.42(16) 2_546 . ?
I1 Cu2 I2 117.98(4) . . ?
N2 Cu2 I1 109.33(17) 2_546 1_655 ?
I1 Cu2 I1 107.14(4) . 1_655 ?
I2 Cu2 I1 97.80(4) . 1_655 ?
N2 Cu2 Cu1 136.41(18) 2_546 . ?
I1 Cu2 Cu1 59.81(3) . . ?
I2 Cu2 Cu1 58.18(3) . . ?
I1 Cu2 Cu1 113.89(4) 1_655 . ?
Cu2 I1 Cu1 61.58(3) . . ?
Cu2 I1 Cu2 107.14(4) . 1_455 ?
Cu1 I1 Cu2 83.06(4) . 1_455 ?
Cu1 I2 Cu2 62.23(4) . . ?
Cu1 I2 Cu1 106.88(4) . 1_655 ?
Cu2 I2 Cu1 82.77(4) . 1_655 ?
C4 N1 C1 118.2(6) . . ?
C4 N1 Cu1 117.8(5) . . ?
C1 N1 Cu1 124.0(5) . . ?
N1 C1 C2 120.0(6) . . ?
N1 C1 C5 118.8(6) . . ?
C2 C1 C5 121.1(6) . . ?
N2 C2 C1 121.0(6) . . ?
N2 C2 C6 117.5(6) . . ?
C1 C2 C6 121.5(6) . . ?
C2 N2 C3 117.0(6) . . ?
C2 N2 Cu2 123.9(5) . 2_556 ?
C3 N2 Cu2 118.8(5) . 2_556 ?
N2 C3 C4 122.3(7) . . ?
N1 C4 C3 121.4(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.056(6) . ?
Cu1 I2 2.6271(13) . ?
Cu1 I1 2.6887(12) . ?
Cu1 Cu2 2.7358(14) . ?
Cu1 I2 2.7515(13) 1_455 ?
Cu2 N2 2.058(6) 2_546 ?
Cu2 I1 2.6556(13) . ?
Cu2 I2 2.6663(11) . ?
Cu2 I1 2.7146(13) 1_655 ?
I1 Cu2 2.7146(13) 1_455 ?
I2 Cu1 2.7515(14) 1_655 ?
N1 C4 1.337(9) . ?
N1 C1 1.342(9) . ?
C1 C2 1.424(9) . ?
C1 C5 1.495(10) . ?
C2 N2 1.342(9) . ?
C2 C6 1.489(9) . ?
N2 C3 1.344(9) . ?
N2 Cu2 2.058(5) 2_556 ?
C3 C4 1.371(10) . ?
