#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/30/2233036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2233036
loop_
_publ_author_name
'Zhang, Wei-Yi'
'Yang, Li'
'Liu, Jie'
_publ_section_title
;
 catena-Poly[bis(dimethylazanium)
 [[chloridocopper(II)]-di-μ-chlorido-[chloridocopper(II)]-di-μ-azido-κ⁴N:N]]
;
_journal_coeditor_code           ZB2020
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1877
_journal_page_last               m1878
_journal_paper_doi               10.1107/S1600536811050537
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C2 H8 N) [Cu Cl2 (N3)]'
_chemical_formula_moiety         'Cl2 Cu N3, C2 H8 N'
_chemical_formula_sum            'C2 H8 Cl2 Cu N4'
_chemical_formula_weight         222.57
_chemical_name_systematic
;
catena-Poly[bis(dimethylazanium)
[[chloridocopper(II)]-di-μ-chlorido-[chloridocopper(II)]-di-μ-azido-
κ⁴N:N]]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.73(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.348(5)
_cell_length_b                   11.089(2)
_cell_length_c                   10.729(2)
_cell_measurement_reflns_used    1037
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.62
_cell_volume                     1585.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3510
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    3.351
_exptl_absorpt_correction_T_max  0.7753
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.376
_refine_ls_extinction_coef       0.0036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0361P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                1251
_reflns_number_total             1811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zb2020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233036
_cod_database_fobs_code          2233036
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cu Cu1 -0.03408(2) 0.39407(3) 0.06367(3) 0.03133(14) Uani d . 1 1
Cl Cl1 -0.14064(5) 0.39423(5) 0.15347(8) 0.03677(18) Uani d . 1 1
Cl Cl2 -0.03672(5) 0.19228(5) 0.03779(7) 0.0404(2) Uani d . 1 1
N N1 -0.04383(19) 0.57303(19) 0.0352(3) 0.0409(6) Uani d U 1 1
N N2 -0.08322(18) 0.64469(19) 0.0760(3) 0.0388(6) Uani d U 1 1
N N3 -0.1205(2) 0.7121(2) 0.1134(3) 0.0659(9) Uani d . 1 1
N N4 -0.1737(2) 0.1071(2) 0.1860(3) 0.0492(6) Uani d U 1 1
H H1 -0.2164 0.1291 0.0834 0.059 Uiso d R 1 1
H H2 -0.1180 0.1479 0.2287 0.059 Uiso d R 1 1
C C1 -0.1482(3) -0.0211(3) 0.1877(4) 0.0631(9) Uani d U 1 1
H H1A -0.1133 -0.0496 0.2850 0.095 Uiso calc R 1 1
H H1B -0.1062 -0.0303 0.1455 0.095 Uiso calc R 1 1
H H1C -0.2087 -0.0669 0.1337 0.095 Uiso calc R 1 1
C C2 -0.2303(3) 0.1339(3) 0.2608(4) 0.0579(8) Uani d U 1 1
H H2A -0.2921 0.0894 0.2167 0.087 Uiso calc R 1 1
H H2B -0.2446 0.2186 0.2544 0.087 Uiso calc R 1 1
H H2C -0.1911 0.1110 0.3598 0.087 Uiso calc R 1 1
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cu1 N1 5_565 . 75.87(10)
N1 Cu1 Cl2 5_565 . 95.48(7)
N1 Cu1 Cl2 . . 166.02(7)
N1 Cu1 Cl1 5_565 . 167.54(7)
N1 Cu1 Cl1 . . 92.79(7)
Cl2 Cu1 Cl1 . . 94.60(3)
N1 Cu1 Cl1 5_565 2 94.01(8)
N1 Cu1 Cl1 . 2 96.89(7)
Cl2 Cu1 Cl1 . 2 94.63(2)
Cl1 Cu1 Cl1 . 2 92.46(3)
N1 Cu1 Cu1 5_565 5_565 38.11(6)
N1 Cu1 Cu1 . 5_565 37.76(7)
Cl2 Cu1 Cu1 . 5_565 132.67(3)
Cl1 Cu1 Cu1 . 5_565 130.36(2)
Cl1 Cu1 Cu1 2 5_565 96.92(2)
Cu1 Cl1 Cu1 . 2 87.54(3)
N2 N1 Cu1 . 5_565 128.05(19)
N2 N1 Cu1 . . 127.70(19)
Cu1 N1 Cu1 5_565 . 104.13(10)
N3 N2 N1 . . 179.6(3)
C1 N4 C2 . . 114.3(2)
C1 N4 H1 . . 106.0
C2 N4 H1 . . 108.0
C1 N4 H2 . . 108.1
C2 N4 H2 . . 107.4
H1 N4 H2 . . 113.1
N4 C1 H1A . . 109.5
N4 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
N4 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
N4 C2 H2A . . 109.5
N4 C2 H2B . . 109.5
H2A C2 H2B . . 109.5
N4 C2 H2C . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 5_565 1.987(2) y
Cu1 N1 . 2.002(2) y
Cu1 Cl2 . 2.2527(8) y
Cu1 Cl1 . 2.2729(9) y
Cu1 Cl1 2 2.8860(13) y
Cu1 Cu1 5_565 3.1460(7) y
Cl1 Cu1 2 2.8860(13) ?
N1 N2 . 1.205(3) ?
N1 Cu1 5_565 1.987(2) ?
N2 N3 . 1.129(3) ?
N4 C1 . 1.471(4) ?
N4 C2 . 1.477(4) ?
N4 H1 . 0.9931 ?
N4 H2 . 0.8693 ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N4 H1 Cl1 7_455 0.99 2.41 3.331(3) 154.0
N4 H2 Cl2 2 0.87 2.50 3.257(3) 145.7
N4 H2 Cl1 . 0.87 2.82 3.270(2) 113.9
N4 H2 Cl2 . 0.87 2.92 3.340(3) 111.6
