#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/49/2014970.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_2014970
loop_
_publ_author_name
'Tao Li'
'Sheng-Min Hu'
'Shao-Wu Du'
_publ_section_title
catena-Poly[[[μ-1,4-bis(imidazol-1-ylmethyl)benzene-κ²N³:N^3'^]bis[dichlorocopper(II)]]-bis[μ-1,4-bis(imidazol-1-ylmethyl)benzene]-1:1'κ²N³:N^3'^;2:2'κ²N³:N^3'^]
_journal_coeditor_code           DN1091
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m409
_journal_page_last               m411
_journal_paper_doi               10.1107/S0108270105019682
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 Cl4 (C14 H14 N4)3]'
_chemical_formula_moiety         'C21 H21 Cl2 Cu N6'
_chemical_formula_sum            'C21 H21 Cl2 Cu N6'
_chemical_formula_weight         491.89
_chemical_name_systematic
;
catena-Poly[[[μ-1,4-bis(imidazol-1-ylmethyl)benzene-
κ²N³:N^3'^]bis[dichlorocopper(II)]]-bis[μ-1,4-bis(imidazol-1-
ylmethyl)benzene]-1:1'κ²N³:N^3'^;2:2'κ²N³:N^3'^]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.963(5)
_cell_angle_beta                 99.760(7)
_cell_angle_gamma                98.062(3)
_cell_formula_units_Z            2
_cell_length_a                   9.752(5)
_cell_length_b                   9.894(6)
_cell_length_c                   11.685(6)
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1436
_cell_volume                     1047.3(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corporation, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD-profile-fitting
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8202
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku Corporation, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.648
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0299P)²+0.7403P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3590
_reflns_number_total             4736
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn1091.cif
_cod_data_source_block           I
_cod_database_code               2014970
_cod_database_fobs_code          2014970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.53017(4) 0.74937(4) 0.21936(3) 0.02686(11) Uani d . 1 . . Cu
Cl1 0.70712(8) 0.65664(9) 0.12999(8) 0.0364(2) Uani d . 1 . . Cl
Cl2 0.60472(9) 1.01460(9) 0.34671(7) 0.0382(2) Uani d . 1 . . Cl
N1 0.5950(3) 0.6905(3) 0.3653(2) 0.0280(6) Uani d . 1 . . N
N2 0.6330(2) 0.6846(3) 0.5541(2) 0.0266(6) Uani d . 1 . . N
N3 1.3258(2) 0.9008(3) 0.9570(2) 0.0256(5) Uani d . 1 . . N
N4 1.4521(2) 0.7998(3) 1.0693(2) 0.0258(5) Uani d . 1 . . N
H4A 1.4951 0.7807 1.1319 0.031 Uiso calc R 1 . . H
N5 0.3202(3) 0.7024(3) 0.2351(2) 0.0317(6) Uani d . 1 . . N
N6 0.1234(3) 0.7096(3) 0.3028(2) 0.0292(6) Uani d . 1 . . N
C1 0.5910(3) 0.7582(3) 0.4787(3) 0.0298(7) Uani d . 1 . . C
H1A 0.5627 0.8457 0.5030 0.036 Uiso calc R 1 . . H
C2 0.6668(3) 0.5627(3) 0.4853(3) 0.0326(7) Uani d . 1 . . C
H2A 0.6999 0.4911 0.5129 0.039 Uiso calc R 1 . . H
C3 0.6425(3) 0.5674(3) 0.3694(3) 0.0308(7) Uani d . 1 . . C
H3A 0.6558 0.4978 0.3026 0.037 Uiso calc R 1 . . H
C4 0.6507(3) 0.7326(4) 0.6871(3) 0.0327(7) Uani d . 1 . . C
H4B 0.6215 0.6510 0.7142 0.039 Uiso calc R 1 . . H
H4C 0.5896 0.8004 0.7090 0.039 Uiso calc R 1 . . H
C5 0.8023(3) 0.8025(3) 0.7517(3) 0.0269(6) Uani d . 1 . . C
C6 0.8760(3) 0.7502(3) 0.8364(3) 0.0330(7) Uani d . 1 . . C
H6A 0.8311 0.6726 0.8555 0.040 Uiso calc R 1 . . H
C7 1.0165(3) 0.8124(3) 0.8933(3) 0.0303(7) Uani d . 1 . . C
H7A 1.0645 0.7767 0.9507 0.036 Uiso calc R 1 . . H
C8 1.0857(3) 0.9273(3) 0.8652(3) 0.0255(6) Uani d . 1 . . C
C9 1.0099(3) 0.9802(3) 0.7817(3) 0.0350(8) Uani d . 1 . . C
H9A 1.0545 1.0580 0.7626 0.042 Uiso calc R 1 . . H
C10 0.8707(3) 0.9205(4) 0.7266(3) 0.0372(8) Uani d . 1 . . C
H10A 0.8216 0.9592 0.6720 0.045 Uiso calc R 1 . . H
C11 1.2388(3) 0.9974(3) 0.9223(3) 0.0314(7) Uani d . 1 . . C
H11A 1.2790 1.0368 0.8651 0.038 Uiso calc R 1 . . H
H11B 1.2425 1.0766 0.9942 0.038 Uiso calc R 1 . . H
C12 1.3770(3) 0.8989(3) 1.0702(3) 0.0278(7) Uani d . 1 . . C
H12A 1.3609 0.9604 1.1405 0.033 Uiso calc R 1 . . H
C13 1.4495(3) 0.7321(3) 0.9497(3) 0.0304(7) Uani d . 1 . . C
H13A 1.4937 0.6559 0.9216 0.037 Uiso calc R 1 . . H
C14 1.3719(3) 0.7943(3) 0.8792(3) 0.0317(7) Uani d . 1 . . C
H14A 1.3535 0.7697 0.7945 0.038 Uiso calc R 1 . . H
C15 0.2650(3) 0.7470(4) 0.3317(3) 0.0321(7) Uani d . 1 . . C
H15A 0.3181 0.7978 0.4097 0.039 Uiso calc R 1 . . H
C16 0.2061(3) 0.6333(3) 0.1397(3) 0.0332(7) Uani d . 1 . . C
H16A 0.2117 0.5909 0.0595 0.040 Uiso calc R 1 . . H
C17 0.0842(3) 0.6367(4) 0.1808(3) 0.0361(8) Uani d . 1 . . C
H17A -0.0077 0.5974 0.1351 0.043 Uiso calc R 1 . . H
C18 0.0309(4) 0.7305(4) 0.3906(3) 0.0371(8) Uani d . 1 . . C
H18A -0.0621 0.7367 0.3496 0.045 Uiso calc R 1 . . H
H18B 0.0698 0.8206 0.4548 0.045 Uiso calc R 1 . . H
C19 0.0155(3) 0.6106(3) 0.4468(3) 0.0283(7) Uani d . 1 . . C
C20 -0.0417(3) 0.4700(4) 0.3752(3) 0.0334(7) Uani d . 1 . . C
H20A -0.0696 0.4489 0.2910 0.040 Uiso calc R 1 . . H
C21 0.0573(3) 0.6388(4) 0.5722(3) 0.0330(7) Uani d . 1 . . C
H21A 0.0963 0.7323 0.6213 0.040 Uiso calc R 1 . . H
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 Cu1 N4 . 1_454 176.17(10) yes
N1 Cu1 N5 . . 90.24(10) yes
N4 Cu1 N5 1_454 . 86.39(10) yes
N1 Cu1 Cl1 . . 90.70(8) no
N4 Cu1 Cl1 1_454 . 90.98(8) no
N5 Cu1 Cl1 . . 144.36(8) yes
N1 Cu1 Cl2 . . 90.75(9) no
N4 Cu1 Cl2 1_454 . 91.71(8) no
N5 Cu1 Cl2 . . 101.68(8) yes
Cl1 Cu1 Cl2 . . 113.93(4) yes
C1 N1 C3 . . 105.6(3) no
C1 N1 Cu1 . . 126.3(2) no
C3 N1 Cu1 . . 127.9(2) no
C1 N2 C2 . . 107.3(3) no
C1 N2 C4 . . 125.8(3) no
C2 N2 C4 . . 126.7(3) no
C12 N3 C14 . . 106.7(2) no
C12 N3 C11 . . 127.0(3) no
C14 N3 C11 . . 126.3(3) no
C12 N4 C13 . . 106.7(3) no
C12 N4 Cu1 . 1_656 123.4(2) no
C13 N4 Cu1 . 1_656 129.4(2) no
C12 N4 H4A . . 126.6 no
C13 N4 H4A . . 126.6 no
Cu1 N4 H4A 1_656 . 6.6 no
C15 N5 C16 . . 105.4(3) no
C15 N5 Cu1 . . 128.6(2) no
C16 N5 Cu1 . . 125.4(2) no
C15 N6 C17 . . 107.5(2) no
C15 N6 C18 . . 125.0(3) no
C17 N6 C18 . . 127.2(3) no
N1 C1 N2 . . 111.2(3) no
N1 C1 H1A . . 124.4 no
N2 C1 H1A . . 124.4 no
C3 C2 N2 . . 106.2(3) no
C3 C2 H2A . . 126.9 no
N2 C2 H2A . . 126.9 no
C2 C3 N1 . . 109.6(3) no
C2 C3 H3A . . 125.2 no
N1 C3 H3A . . 125.2 no
N2 C4 C5 . . 112.2(2) yes
N2 C4 H4B . . 109.2 no
C5 C4 H4B . . 109.2 no
N2 C4 H4C . . 109.2 no
C5 C4 H4C . . 109.2 no
H4B C4 H4C . . 107.9 no
C6 C5 C10 . . 118.6(3) no
C6 C5 C4 . . 120.8(3) no
C10 C5 C4 . . 120.6(3) no
C5 C6 C7 . . 120.7(3) no
C5 C6 H6A . . 119.7 no
C7 C6 H6A . . 119.7 no
C8 C7 C6 . . 120.6(3) no
C8 C7 H7A . . 119.7 no
C6 C7 H7A . . 119.7 no
C9 C8 C7 . . 118.2(3) no
C9 C8 C11 . . 118.9(3) no
C7 C8 C11 . . 122.9(3) no
C10 C9 C8 . . 121.5(3) no
C10 C9 H9A . . 119.3 no
C8 C9 H9A . . 119.3 no
C9 C10 C5 . . 120.5(3) no
C9 C10 H10A . . 119.8 no
C5 C10 H10A . . 119.8 no
N3 C11 C8 . . 113.9(3) yes
N3 C11 H11A . . 108.8 no
C8 C11 H11A . . 108.8 no
N3 C11 H11B . . 108.8 no
C8 C11 H11B . . 108.8 no
H11A C11 H11B . . 107.7 no
N4 C12 N3 . . 111.4(3) no
N4 C12 H12A . . 124.3 no
N3 C12 H12A . . 124.3 no
C14 C13 N4 . . 108.7(3) no
C14 C13 H13A . . 125.7 no
N4 C13 H13A . . 125.7 no
C13 C14 N3 . . 106.6(3) no
C13 C14 H14A . . 126.7 no
N3 C14 H14A . . 126.7 no
N5 C15 N6 . . 111.3(3) no
N5 C15 H15A . . 124.3 no
N6 C15 H15A . . 124.3 no
C17 C16 N5 . . 109.5(3) no
C17 C16 H16A . . 125.3 no
N5 C16 H16A . . 125.3 no
C16 C17 N6 . . 106.3(3) no
C16 C17 H17A . . 126.9 no
N6 C17 H17A . . 126.9 no
N6 C18 C19 . . 112.3(2) yes
N6 C18 H18A . . 109.1 no
C19 C18 H18A . . 109.1 no
N6 C18 H18B . . 109.1 no
C19 C18 H18B . . 109.1 no
H18A C18 H18B . . 107.9 no
C21 C19 C20 . . 118.4(3) no
C21 C19 C18 . . 120.5(3) no
C20 C19 C18 . . 121.1(3) no
C21 C20 C19 2_566 . 120.6(3) no
C21 C20 H20A 2_566 . 119.7 no
C19 C20 H20A . . 119.7 no
C20 C21 C19 2_566 . 121.0(3) no
C20 C21 H21A 2_566 . 119.5 no
C19 C21 H21A . . 119.5 no
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 . 1.982(3) yes
Cu1 N4 1_454 2.009(3) yes
Cu1 N5 . 2.086(3) yes
Cu1 Cl1 . 2.3320(12) yes
Cu1 Cl2 . 2.5651(15) yes
N1 C1 . 1.321(4) no
N1 C3 . 1.372(4) no
N2 C1 . 1.337(4) no
N2 C2 . 1.370(4) no
N2 C4 . 1.467(4) no
N3 C12 . 1.339(4) no
N3 C14 . 1.373(4) no
N3 C11 . 1.456(4) no
N4 C12 . 1.302(4) no
N4 C13 . 1.368(4) no
N4 Cu1 1_656 2.009(3) no
N4 H4A . 0.8600 no
N5 C15 . 1.326(4) no
N5 C16 . 1.376(4) no
N6 C15 . 1.338(4) no
N6 C17 . 1.368(4) no
N6 C18 . 1.469(4) no
C1 H1A . 0.9300 no
C2 C3 . 1.349(4) no
C2 H2A . 0.9300 no
C3 H3A . 0.9300 no
C4 C5 . 1.510(4) no
C4 H4B . 0.9700 no
C4 H4C . 0.9700 no
C5 C6 . 1.382(4) no
C5 C10 . 1.389(4) no
C6 C7 . 1.388(4) no
C6 H6A . 0.9300 no
C7 C8 . 1.386(4) no
C7 H7A . 0.9300 no
C8 C9 . 1.384(4) no
C8 C11 . 1.507(4) no
C9 C10 . 1.370(4) no
C9 H9A . 0.9300 no
C10 H10A . 0.9300 no
C11 H11A . 0.9700 no
C11 H11B . 0.9700 no
C12 H12A . 0.9300 no
C13 C14 . 1.352(4) no
C13 H13A . 0.9300 no
C14 H14A . 0.9300 no
C15 H15A . 0.9300 no
C16 C17 . 1.357(4) no
C16 H16A . 0.9300 no
C17 H17A . 0.9300 no
C18 C19 . 1.508(4) no
C18 H18A . 0.9700 no
C18 H18B . 0.9700 no
C19 C21 . 1.389(4) no
C19 C20 . 1.389(5) no
C20 C21 2_566 1.382(4) no
C20 H20A . 0.9300 no
C21 C20 2_566 1.382(4) no
C21 H21A . 0.9300 no
