#------------------------------------------------------------------------------
#$Date: 2018-01-13 07:48:11 +0200 (Sat, 13 Jan 2018) $
#$Revision: 205158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/08/2020895.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_2020895
loop_
_publ_author_name
'Buvaylo, Elena A.'
'Kokozay, Vladimir N.'
'Strutynska, Nataliia Yu.'
'Vassilyeva, Olga Yu.'
'Skelton, Brian W.'
_publ_section_title
;
 Formaldehyde--aminoguanidine condensation and aminoguanidine
 self-condensation products: syntheses, crystal structures and
 characterization
;
_journal_coeditor_code           JX3005
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617018514
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C2 H10 N6) [Cu Cl4]'
_chemical_formula_moiety         'C2 H10 N6 2+, Cl4 Cu 2-'
_chemical_formula_sum            'C2 H10 Cl4 Cu N6'
_chemical_formula_weight         323.5
_chemical_name_systematic
;
1,2-Bis(diaminomethylidene)hydrazine-1,2-diium tetrachloridocuprate(II)
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.42420(10)
_cell_length_b                   10.0515(2)
_cell_length_c                   13.1557(2)
_cell_measurement_reflns_used    15421
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.8207
_cell_measurement_theta_min      2.8654
_cell_volume                     1113.97(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2016)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2016)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SIR92 (Altomare et al.,  1994)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26253
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.499
_diffrn_reflns_theta_min         2.871
_exptl_absorpt_coefficient_mu    2.887
_exptl_absorpt_correction_T_max  0.591
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2014),
analytical numeric absorption correction (Clark & Reid, 1995)]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         3567
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0271P)²+0.3155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                3368
_reflns_number_total             3567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jx3005sup1.cif
_cod_data_source_block           II
_cod_database_code               2020895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'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 Cu1 0.75 0.5 0.26228(2) 0.01276(3) Uani d 1
Cl Cl1 0.59826(3) 0.38922(2) 0.37468(2) 0.01837(4) Uani d 1
Cl Cl2 0.94848(2) 0.47042(2) 0.14937(2) 0.01657(4) Uani d 1
N N1 0.78060(10) 0.18798(8) 0.53593(6) 0.01885(13) Uani d 1
H H1A 0.7397 0.2135 0.4776 0.023 Uiso calc 1
H H1B 0.8465 0.1201 0.538 0.023 Uiso calc 1
N N2 0.64504(10) 0.35367(8) 0.62144(6) 0.01798(12) Uani d 1
H H2A 0.6021 0.3817 0.5644 0.022 Uiso calc 1
H H2B 0.6225 0.3938 0.6791 0.022 Uiso calc 1
N N3 0.80531(9) 0.20604(7) 0.70930(5) 0.01361(10) Uani d 1
C C4 0.74303(9) 0.25160(8) 0.62057(6) 0.01403(12) Uani d 1
H H3 0.8806(18) 0.1548(16) 0.7038(12) 0.026(4) 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 0 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.1053
-1 -1 1 0.1065
-4 -5 2 0.1452
-3 0 2 0.1661
1 0 1 0.1339
1 -1 0 0.1526
-1 0 -1 0.1202
0 1 0 0.1727
0 0 -1 0.1748
0 0 1 0.1912
1 -2 1 0.1683
-1 4 2 0.2051
-1 0 4 0.1782
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
Cl1 Cu1 Cl1 2_665 . 97.805(12) y
Cl1 Cu1 Cl2 2_665 . 94.408(8) y
Cl1 Cu1 Cl2 . . 142.059(8) y
Cl1 Cu1 Cl2 2_665 2_665 142.059(8) ?
Cl1 Cu1 Cl2 . 2_665 94.410(8) y
Cl2 Cu1 Cl2 . 2_665 97.652(12) y
C4 N1 H1A . . 120 ?
C4 N1 H1B . . 120 ?
H1A N1 H1B . . 120 ?
C4 N2 H2A . . 120 ?
C4 N2 H2B . . 120 ?
H2A N2 H2B . . 120 ?
C4 N3 N3 . 3_556 116.61(8) y
C4 N3 H3 . . 115.7(12) ?
N3 N3 H3 3_556 . 117.9(12) ?
N2 C4 N1 . . 122.28(8) y
N2 C4 N3 . . 119.80(7) y
N1 C4 N3 . . 117.89(7) y
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 Cl1 2_665 2.2496(2) ?
Cu1 Cl1 . 2.2496(2) y
Cu1 Cl2 . 2.2562(2) y
Cu1 Cl2 2_665 2.2562(2) ?
N1 C4 . 1.3225(11) y
N1 H1A . 0.88 ?
N1 H1B . 0.88 ?
N2 C4 . 1.3169(11) y
N2 H2A . 0.88 ?
N2 H2B . 0.88 ?
N3 C4 . 1.3592(10) y
N3 N3 3_556 1.3885(14) y
N3 H3 . 0.820(13) ?
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 Cl1 . 0.88 2.52 3.3092(9) 149
N1 H1B Cl2 7_756 0.88 2.72 3.4954(9) 147.8
N1 H1B Cl2 3 0.88 2.76 3.2369(8) 115.1
N2 H2A Cl1 . 0.88 2.5 3.2896(8) 150.2
N2 H2B Cl2 6_556 0.88 2.8 3.6346(8) 159.1
N3 H3 Cl2 7_756 0.820(13) 2.454(14) 3.2454(7) 162.5(16)

_cod_database_fobs_code 2020895
