#------------------------------------------------------------------------------
#$Date: 2017-01-14 04:17:40 +0200 (Sat, 14 Jan 2017) $
#$Revision: 190487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/20/2242022.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_2242022
loop_
_publ_author_name
'Mokaddem, Sonia'
'Boughzala, Habib'
_publ_section_title
;
 Bis(imidazo[1,2-a]pyridin-1-ium) tetrachloridocuprate(II)
 dihydrate
;
_journal_coeditor_code           VN2122
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              196
_journal_page_last               199
_journal_paper_doi               10.1107/S2056989017000482
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C7 H7 N2)2 [Cu Cl4], 2H2 O'
_chemical_formula_moiety         '2(C7 H7 N2 +), Cl4 Cu 2-, 2(H2 O)'
_chemical_formula_sum            'C14 H18 Cl4 Cu N4 O2'
_chemical_formula_weight         479.66
_chemical_name_systematic
;
Bis(imidazo[1,2-a]pyridin-1-ium) tetrachloridocuprate(II) dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.48(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.747(8)
_cell_length_b                   9.793(2)
_cell_length_c                   17.339(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     1947.5(15)
_computing_cell_refinement
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled ω/2τ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3358
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.987
_diffrn_reflns_theta_min         2.406
_diffrn_standards_decay_%        32
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al.,  1968).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       prism
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2127
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0535P)²+3.2027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                1796
_reflns_number_total             2127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            vn2122sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1947.7(15)
_cod_database_code               2242022
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_occupancy
Cu Cu 0.5000 0.65843(5) 0.2500 0.03734(16) Uani d 1
Cl Cl1 0.64409(8) 0.79968(10) 0.30835(5) 0.0654(3) Uani d 1
Cl Cl2 0.41162(7) 0.52147(11) 0.31978(6) 0.0691(3) Uani d 1
N N1 0.5383(2) 0.1611(3) 0.39993(14) 0.0503(6) Uani d 1
H H1A 0.5411 0.1555 0.3509 0.060 Uiso calc 1
N N2 0.5837(2) 0.1477(2) 0.52756(13) 0.0407(5) Uani d 1
C C1 0.4463(3) 0.2105(4) 0.4280(2) 0.0564(8) Uani d 1
H H1 0.3770 0.2439 0.3973 0.068 Uiso calc 1
C C2 0.4724(3) 0.2029(3) 0.50690(19) 0.0508(7) Uani d 1
H H2 0.4254 0.2294 0.5411 0.061 Uiso calc 1
C C3 0.6232(2) 0.1228(3) 0.46046(15) 0.0411(6) Uani d 1
C C4 0.7339(3) 0.0682(3) 0.4645(2) 0.0522(7) Uani d 1
H H4 0.7615 0.0503 0.4191 0.063 Uiso calc 1
C C5 0.8004(3) 0.0420(4) 0.5383(2) 0.0608(8) Uani d 1
H H5 0.8747 0.0056 0.5433 0.073 Uiso calc 1
C C6 0.7581(3) 0.0691(4) 0.6061(2) 0.0614(9) Uani d 1
H H6 0.8047 0.0507 0.6556 0.074 Uiso calc 1
C C7 0.6512(3) 0.1214(3) 0.60080(17) 0.0528(7) Uani d 1
H H7 0.6234 0.1394 0.6461 0.063 Uiso calc 1
O OW 0.3680(2) 0.1331(5) 0.23911(17) 0.0959(12) Uani d 1
H HW1 0.376(5) 0.2194(15) 0.244(5) 0.144 Uiso d 1
H HW2 0.2977(19) 0.114(5) 0.238(4) 0.144 Uiso d 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'
O O 0.0106 0.0060 '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
Cl2 Cu Cl2 . 2_655 105.26(7) y
Cl2 Cu Cl1 . 2_655 102.86(5) y
Cl2 Cu Cl1 2_655 2_655 121.58(4) ?
Cl2 Cu Cl1 . . 121.58(4) y
Cl2 Cu Cl1 2_655 . 102.86(5) ?
Cl1 Cu Cl1 2_655 . 104.12(7) y
C3 N1 C1 . . 109.5(3) ?
C3 N1 H1A . . 125.3 ?
C1 N1 H1A . . 125.3 ?
C3 N2 C7 . . 121.5(3) ?
C3 N2 C2 . . 108.9(2) ?
C7 N2 C2 . . 129.6(3) ?
C2 C1 N1 . . 108.7(3) ?
C2 C1 H1 . . 125.7 ?
N1 C1 H1 . . 125.7 ?
C1 C2 N2 . . 106.3(3) ?
C1 C2 H2 . . 126.8 ?
N2 C2 H2 . . 126.8 ?
N1 C3 N2 . . 106.6(3) ?
N1 C3 C4 . . 132.6(3) ?
N2 C3 C4 . . 120.7(3) ?
C5 C4 C3 . . 117.1(3) ?
C5 C4 H4 . . 121.5 ?
C3 C4 H4 . . 121.5 ?
C4 C5 C6 . . 121.0(3) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C7 C6 C5 . . 120.8(3) ?
C7 C6 H6 . . 119.6 ?
C5 C6 H6 . . 119.6 ?
C6 C7 N2 . . 118.9(3) ?
C6 C7 H7 . . 120.6 ?
N2 C7 H7 . . 120.6 ?
HW1 OW HW2 . . 108(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
Cu Cl2 . 2.2100(11) y
Cu Cl2 2_655 2.2100(11) ?
Cu Cl1 2_655 2.2499(13) ?
Cu Cl1 . 2.2499(13) y
N1 C3 . 1.336(4) ?
N1 C1 . 1.366(5) ?
N1 H1A . 0.8600 ?
N2 C3 . 1.364(3) ?
N2 C7 . 1.369(4) ?
N2 C2 . 1.388(4) ?
C1 C2 . 1.338(5) ?
C1 H1 . 0.9300 ?
C2 H2 . 0.9300 ?
C3 C4 . 1.394(4) ?
C4 C5 . 1.372(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.397(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.340(5) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
OW HW1 . 0.854(10) ?
OW HW2 . 0.845(10) ?
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
N1 H1A OW 1_555 0.860 2.50 3.0723 125.00
N1 H1A OW 2_655 0.860 2.080 2.872 151.98(2)
OW HW2 Cl2 4_545 0.845 2.608(2) 3.401 157.14(3)

_cod_database_fobs_code 2242022
