#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/43/2214383.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_2214383
loop_
_publ_author_name
'Ben Smail, Ridha'
'Chebbi, Hammouda'
'Driss, Ahmed'
_publ_section_title
;
 Bis(ethylenediammonium) dichromate oxalate
;
_journal_coeditor_code           RZ2143
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1859
_journal_page_last               m1860
_journal_paper_doi               10.1107/S1600536807027808
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C2 H10 N2)2 [Cr2 O7] (C2 O4)'
_chemical_formula_moiety         '2(C2 H10 N2 2+), Cr2 O7 2-, C2 O4 2-'
_chemical_formula_sum            'C6 H20 Cr2 N4 O11'
_chemical_formula_weight         428.26
_chemical_name_systematic
;
Bis(ethylenediammonium) dichromate oxalate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.36(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5910(10)
_cell_length_b                   6.4780(10)
_cell_length_c                   12.843(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.87
_cell_measurement_theta_min      9.97
_cell_volume                     1603.3(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2306
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0.98
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.693
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0412
_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)+(0.0716P)²+2.7856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                1615
_reflns_number_total             1757
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2143.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214383
_cod_database_fobs_code          2214383
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
Cr Cr 0.56119(2) 0.41517(7) 0.35029(3) 0.0375(2) Uani d . 1
O O1 0.53960(14) 0.2065(4) 0.4052(2) 0.0672(7) Uani d . 1
O O2 0.6161(2) 0.3377(7) 0.2763(3) 0.0661(10) Uani d P 0.65
O O2' 0.6416(3) 0.4485(13) 0.3638(7) 0.069(2) Uani d P 0.35
O O3 0.5000 0.5311(11) 0.2500 0.054(2) Uani d SP 0.42
O O3' 0.5280(4) 0.4497(15) 0.2147(5) 0.0471(18) Uani d P 0.29
O O4 0.5936(3) 0.5807(6) 0.4300(4) 0.0844(15) Uani d P 0.70
O O4' 0.5329(7) 0.6223(15) 0.4136(8) 0.078(3) Uani d P 0.30
C C1 0.75386(11) 0.3226(3) 0.04964(14) 0.0224(4) Uani d . 1
O O5 0.72688(9) 0.2589(3) 0.12602(11) 0.0309(4) Uani d . 1
O O6 0.78485(10) 0.4892(2) 0.04552(12) 0.0337(4) Uani d . 1
N N1 0.40427(12) 0.0641(3) 0.41953(19) 0.0397(5) Uani d . 1
H H1 0.3656 0.1386 0.4144 0.060 Uiso calc R 1
H H2 0.4394 0.1460 0.4113 0.060 Uiso calc R 1
H H3 0.4135 0.0046 0.4830 0.060 Uiso calc R 1
C C2 0.39464(16) -0.0993(4) 0.3351(3) 0.0478(7) Uani d . 1
H H4 0.3761 -0.0365 0.2674 0.057 Uiso calc R 1
H H5 0.4394 -0.1591 0.3303 0.057 Uiso calc R 1
N N2 0.27317(10) -0.2017(3) 0.34349(13) 0.0276(4) Uani d . 1
H H6 0.2488 -0.2975 0.3704 0.041 Uiso calc R 1
H H7 0.2563 -0.1863 0.2748 0.041 Uiso calc R 1
H H8 0.2702 -0.0824 0.3767 0.041 Uiso calc R 1
C C3 0.34663(15) -0.2666(4) 0.3576(2) 0.0416(6) Uani d . 1
H H9 0.3503 -0.3825 0.3111 0.050 Uiso calc R 1
H H10 0.3614 -0.3136 0.4299 0.050 Uiso calc R 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'
Cr Cr 0.3209 0.6236 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 -3 -7
3 -1 -7
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
O4 Cr O2' . . 62.9(4)
O4 Cr O1 . . 113.7(2)
O2' Cr O1 . . 113.8(3)
O4 Cr O2 . . 111.4(3)
O2' Cr O2 . . 49.8(4)
O1 Cr O2 . . 104.35(18)
O4 Cr O4' . . 42.9(4)
O2' Cr O4' . . 104.1(6)
O1 Cr O4' . . 108.4(4)
O2 Cr O4' . . 145.0(5)
O4 Cr O3' . . 127.2(3)
O2' Cr O3' . . 106.1(4)
O1 Cr O3' . . 117.3(3)
O2 Cr O3' . . 68.2(3)
O4' Cr O3' . . 106.1(5)
O4 Cr O3 . . 109.5(3)
O2' Cr O3 . . 124.1(3)
O1 Cr O3 . . 118.6(2)
O2 Cr O3 . . 97.93(17)
O4' Cr O3 . . 77.1(4)
O3' Cr O3 . . 30.8(3)
O4 Cr O3' . 2_655 118.0(3)
O2' Cr O3' . 2_655 154.3(4)
O1 Cr O3' . 2_655 89.9(3)
O2 Cr O3' . 2_655 116.8(3)
O4' Cr O3' . 2_655 75.7(5)
O3' Cr O3' . 2_655 51.2(4)
O3 Cr O3' . 2_655 30.3(3)
O2' O2 Cr . . 62.5(3)
O2 O2' Cr . . 67.7(4)
O2 O2' O4 . . 123.6(5)
Cr O2' O4 . . 57.6(3)
O3' O3 O3' 2_655 . 111.3(12)
O3' O3 Cr 2_655 2_655 74.5(5)
O3' O3 Cr . 2_655 77.7(5)
O3' O3 Cr 2_655 . 77.7(5)
O3' O3 Cr . . 74.5(5)
Cr O3 Cr 2_655 . 129.5(4)
O3 O3' Cr . . 74.7(4)
O3' O3' Cr 2_655 . 66.0(4)
O3 O3' Cr . 2_655 72.0(5)
O3' O3' Cr 2_655 2_655 62.7(5)
Cr O3' Cr . 2_655 126.5(4)
O4' O4 Cr . . 76.3(4)
O4' O4 O2' . . 132.6(6)
Cr O4 O2' . . 59.5(3)
O4 O4' Cr . . 60.8(4)
O6 C1 O5 . . 126.25(18)
O6 C1 C1 . 7_655 117.5(2)
O5 C1 C1 . 7_655 116.2(2)
C2 N1 H1 . . 109.5
C2 N1 H2 . . 109.5
H1 N1 H2 . . 109.5
C2 N1 H3 . . 109.5
H1 N1 H3 . . 109.5
H2 N1 H3 . . 109.5
C3 C2 N1 . . 111.9(2)
C3 C2 H4 . . 109.2
N1 C2 H4 . . 109.2
C3 C2 H5 . . 109.2
N1 C2 H5 . . 109.2
H4 C2 H5 . . 107.9
C3 N2 H6 . . 109.5
C3 N2 H7 . . 109.5
H6 N2 H7 . . 109.5
C3 N2 H8 . . 109.5
H6 N2 H8 . . 109.5
H7 N2 H8 . . 109.5
N2 C3 C2 . . 113.7(2)
N2 C3 H9 . . 108.8
C2 C3 H9 . . 108.8
N2 C3 H10 . . 108.8
C2 C3 H10 . . 108.8
H9 C3 H10 . . 107.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cr O4 . 1.538(4)
Cr O2' . 1.568(6)
Cr O1 . 1.615(2)
Cr O2 . 1.636(4)
Cr O4' . 1.712(8)
Cr O3' . 1.760(7)
Cr O3 . 1.762(3)
Cr O3' 2_655 1.810(8)
O2 O2' . 1.351(10)
O2' O4 . 1.621(11)
O3 O3' 2_655 0.935(9)
O3 O3' . 0.935(9)
O3 Cr 2_655 1.762(3)
O3' O3' 2_655 1.545(15)
O3' Cr 2_655 1.810(8)
O4 O4' . 1.201(12)
C1 O6 . 1.244(3)
C1 O5 . 1.264(2)
C1 C1 7_655 1.569(4)
N1 C2 . 1.503(3)
N1 H1 . 0.8900
N1 H2 . 0.8900
N1 H3 . 0.8900
C2 C3 . 1.497(4)
C2 H4 . 0.9700
C2 H5 . 0.9700
N2 C3 . 1.479(3)
N2 H6 . 0.8900
N2 H7 . 0.8900
N2 H8 . 0.8900
C3 H9 . 0.9700
C3 H10 . 0.9700
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 H1 O5 2_655 0.89 1.96 2.828(3) 166.2
N1 H2 O1 . 0.89 2.02 2.844(3) 154.0
N1 H3 O1 5_656 0.89 2.07 2.909(4) 155.7
N2 H6 O6 2_645 0.89 1.94 2.813(2) 166.5
N2 H7 O5 3_445 0.89 1.93 2.789(2) 162.4
N2 H8 O6 8_456 0.89 2.22 2.910(2) 134.2
N2 H8 O5 2_655 0.89 2.21 3.010(2) 148.9
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139072551
