#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/27/2212720.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_2212720
loop_
_publ_author_name
'Xiao-Yong Qiu'
'Zuo-Xiang Wang'
'Bu-Gao Zhou'
'Ping-Feng Wu'
_publ_section_title
;
 Dichloridotris(2-methyl-1H-imidazole-κN³)copper(II)
;
_journal_coeditor_code           WK2050
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m884
_journal_page_last               m885
_journal_paper_doi               10.1107/S1600536807007180
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Cl2 (C4 H6 N2)3]'
_chemical_formula_moiety         'C12 H18 Cl2 Cu N6'
_chemical_formula_sum            'C12 H18 Cl2 Cu N6'
_chemical_formula_weight         380.76
_chemical_name_systematic
;
Dichloridotris(2-methyl-1H-imidazole-\kN³)copper(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.322(6)
_cell_length_b                   13.320(5)
_cell_length_c                   8.504(3)
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.78
_cell_volume                     1622.3(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8455
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       disc
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0357
_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)+(0.0304P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                1335
_reflns_number_total             1674
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wk2050.cif
_cod_data_source_block           I
_cod_original_cell_volume        1622.4(11)
_cod_database_code               2212720
_cod_database_fobs_code          2212720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
C C1 0.0581(3) 0.7500 1.0193(5) 0.0410(9) Uani d S 1
H H1 0.0125 0.7500 0.9415 0.049 Uiso calc SR 1
C C2 0.0418(3) 0.7500 1.1753(5) 0.0448(10) Uani d S 1
H H2 -0.0161 0.7500 1.2248 0.054 Uiso calc SR 1
C C3 0.1925(3) 0.7500 1.1340(4) 0.0345(8) Uani d S 1
C C4 0.2942(3) 0.7500 1.1652(5) 0.0617(14) Uani d S 1
H H4B 0.3056 0.7500 1.2764 0.074 Uiso d SR 1
H H4A 0.3218 0.8083 1.1177 0.074 Uiso d R 1
C C5 0.3603(2) 0.5826(2) 0.8531(4) 0.0403(6) Uani d . 1
H H5 0.4099 0.6230 0.8222 0.048 Uiso calc R 1
C C6 0.3678(2) 0.4913(2) 0.9215(4) 0.0508(8) Uani d . 1
H H6 0.4226 0.4578 0.9478 0.061 Uiso calc R 1
C C7 0.2194(2) 0.5282(2) 0.8923(3) 0.0396(6) Uani d . 1
C C8 0.1170(2) 0.5154(3) 0.8970(4) 0.0587(9) Uani d . 1
H H8A 0.0946 0.5300 1.0009 0.088 Uiso calc R 1
H H8B 0.1013 0.4475 0.8700 0.088 Uiso calc R 1
H H8C 0.0884 0.5605 0.8232 0.088 Uiso calc R 1
Cl Cl1 0.08296(6) 0.7500 0.61818(11) 0.0374(2) Uani d S 1
Cl Cl2 0.32057(6) 0.7500 0.57165(10) 0.0310(2) Uani d S 1
Cu Cu1 0.22451(3) 0.7500 0.79142(5) 0.02528(13) Uani d S 1
N N1 0.15285(19) 0.7500 0.9933(3) 0.0298(6) Uani d S 1
N N2 0.1257(3) 0.7500 1.2446(4) 0.0446(8) Uani d S 1
H H2A 0.1353 0.7500 1.3444 0.054 Uiso calc SR 1
N N3 0.26652(15) 0.60627(16) 0.8366(2) 0.0319(5) Uani d . 1
N N4 0.27930(19) 0.45841(18) 0.9437(3) 0.0485(6) Uani d . 1
H H4 0.2640 0.4017 0.9844 0.058 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0320(19) 0.049(2) 0.043(2) 0.000 0.0076(17) 0.000
C2 0.044(3) 0.051(3) 0.039(2) 0.000 0.0185(18) 0.000
C3 0.044(2) 0.041(2) 0.0178(17) 0.000 0.0029(15) 0.000
C4 0.053(3) 0.099(4) 0.033(2) 0.000 -0.017(2) 0.000
C5 0.0397(16) 0.0362(15) 0.0451(16) -0.0012(12) 0.0039(12) 0.0039(13)
C6 0.058(2) 0.0351(16) 0.0593(19) 0.0075(14) -0.0092(16) 0.0124(14)
C7 0.0521(17) 0.0298(14) 0.0369(15) -0.0068(12) 0.0078(13) 0.0000(11)
C8 0.053(2) 0.0408(17) 0.082(3) -0.0142(14) 0.0077(18) 0.0089(17)
Cl1 0.0352(5) 0.0500(6) 0.0269(4) 0.000 -0.0015(4) 0.000
Cl2 0.0398(5) 0.0276(4) 0.0255(4) 0.000 0.0081(3) 0.000
Cu1 0.0320(2) 0.0242(2) 0.0197(2) 0.000 0.00242(16) 0.000
N1 0.0272(14) 0.0374(17) 0.0248(15) 0.000 -0.0006(12) 0.000
N2 0.058(2) 0.055(2) 0.0207(16) 0.000 0.0091(15) 0.000
N3 0.0369(12) 0.0275(11) 0.0314(11) -0.0023(9) 0.0041(9) 0.0036(9)
N4 0.0679(17) 0.0272(11) 0.0504(15) 0.0006(11) 0.0038(14) 0.0139(10)
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'
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'
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
C2 C1 N1 . . 109.2(4) ?
C2 C1 H1 . . 125.4 ?
N1 C1 H1 . . 125.4 ?
N2 C2 C1 . . 106.1(4) ?
N2 C2 H2 . . 126.9 ?
C1 C2 H2 . . 126.9 ?
N1 C3 N2 . . 109.1(3) ?
N1 C3 C4 . . 125.7(4) ?
N2 C3 C4 . . 125.2(4) ?
C3 C4 H4B . . 110.1 ?
C3 C4 H4A . . 109.3 ?
H4B C4 H4A . . 110.1 ?
C6 C5 N3 . . 109.0(3) ?
C6 C5 H5 . . 125.5 ?
N3 C5 H5 . . 125.5 ?
C5 C6 N4 . . 106.0(3) ?
C5 C6 H6 . . 127.0 ?
N4 C6 H6 . . 127.0 ?
N3 C7 N4 . . 109.5(3) ?
N3 C7 C8 . . 127.2(3) ?
N4 C7 C8 . . 123.2(3) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N1 Cu1 N3 . 7_575 89.40(7) yes
N1 Cu1 N3 . . 89.40(7) yes
N3 Cu1 N3 7_575 . 139.09(12) yes
N1 Cu1 Cl2 . . 174.51(9) yes
N3 Cu1 Cl2 7_575 . 88.68(6) ?
N3 Cu1 Cl2 . . 88.68(6) yes
N1 Cu1 Cl1 . . 95.14(9) yes
N3 Cu1 Cl1 7_575 . 110.42(6) ?
N3 Cu1 Cl1 . . 110.42(6) yes
Cl2 Cu1 Cl1 . . 90.35(5) yes
C3 N1 C1 . . 106.1(3) ?
C3 N1 Cu1 . . 123.7(2) ?
C1 N1 Cu1 . . 130.1(3) ?
C2 N2 C3 . . 109.4(3) ?
C2 N2 H2A . . 125.3 ?
C3 N2 H2A . . 125.3 ?
C7 N3 C5 . . 106.2(2) ?
C7 N3 Cu1 . . 130.7(2) ?
C5 N3 Cu1 . . 121.17(17) ?
C7 N4 C6 . . 109.3(2) ?
C7 N4 H4 . . 125.3 ?
C6 N4 H4 . . 125.3 ?
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
C1 C2 . 1.346(6) ?
C1 N1 . 1.375(5) ?
C1 H1 . 0.9300 ?
C2 N2 . 1.339(6) ?
C2 H2 . 0.9300 ?
C3 N1 . 1.325(5) ?
C3 N2 . 1.341(5) ?
C3 C4 . 1.480(6) ?
C4 H4B . 0.9600 ?
C4 H4A . 0.9600 ?
C5 C6 . 1.352(4) ?
C5 N3 . 1.386(3) ?
C5 H5 . 0.9300 ?
C6 N4 . 1.354(4) ?
C6 H6 . 0.9300 ?
C7 N3 . 1.328(3) ?
C7 N4 . 1.339(4) ?
C7 C8 . 1.477(4) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
Cl1 Cu1 . 2.5061(12) yes
Cl2 Cu1 . 2.3208(11) yes
Cu1 N1 . 2.000(3) yes
Cu1 N3 7_575 2.043(2) yes
Cu1 N3 . 2.043(2) yes
N2 H2A . 0.8600 ?
N4 H4 . 0.8600 ?
