#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/82/2208245.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_2208245
loop_
_publ_author_name
'Liu, Bin'
'Wang, Zhi-Jun'
'Huang, Shu-Ping'
'Yang, Bin-Sheng'
_publ_section_title
;Bis(ethylenediamine-κ²N,N')(2-oxido-5-sulfonatobenzoato-κ²O¹,O²)chromium(III)
 dihydrate
;
_journal_coeditor_code           BD6025
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m608
_journal_page_last               m610
_journal_paper_doi               10.1107/S1600536806006131
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cr (C7 H3 O6 S) (C2 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C11 H23 Cr N4 O8 S, 2H2 O1'
_chemical_formula_sum            'C11 H23 Cr N4 O8 S'
_chemical_formula_weight         423.39
_chemical_name_common            '[Cr(5-SSA)(en)₂].2H₂O'
_chemical_name_systematic
;
Bis(ethylenediamine-κ²N,N')(2-oxido-5-sulfonatobenzoato-
κ²O¹,O²)chromium(III) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 105.081(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.995(3)
_cell_length_b                   10.138(3)
_cell_length_c                   14.933(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.46
_cell_volume                     1753.4(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6966
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.9226
_exptl_absorpt_correction_T_min  0.7352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0866
_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)+(0.0255P)²+6.1162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                2772
_reflns_number_total             3061
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bd6025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1753.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208245
_cod_database_fobs_code          2208245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 Cr1 0.26449(7) 0.52022(9) 0.19039(7) 0.0202(3) Uani d . 1
O O1 0.1626(3) 0.4252(4) 0.2450(3) 0.0280(10) Uani d . 1
O O2 0.1379(3) 0.6120(4) 0.1076(3) 0.0279(10) Uani d . 1
O O3 -0.0391(3) 0.6593(4) 0.0331(3) 0.0312(10) Uani d . 1
C C1 0.0555(5) 0.4589(5) 0.2413(4) 0.0238(13) Uani d . 1
C C2 0.0072(5) 0.4048(6) 0.3096(5) 0.0284(14) Uani d . 1
H H1 0.0519 0.3496 0.3546 0.034 Uiso calc R 1
C C3 -0.1038(5) 0.4317(6) 0.3110(5) 0.0324(15) Uani d . 1
H H2 -0.1344 0.3935 0.3559 0.039 Uiso calc R 1
C C4 -0.1708(5) 0.5157(6) 0.2458(4) 0.0261(14) Uani d . 1
C C5 -0.1253(5) 0.5698(5) 0.1784(4) 0.0226(13) Uani d . 1
H H3 -0.1713 0.6251 0.1342 0.027 Uiso calc R 1
C C6 -0.0129(4) 0.5446(5) 0.1745(4) 0.0214(13) Uani d . 1
C C7 0.0292(5) 0.6074(5) 0.0993(4) 0.0241(13) Uani d . 1
C C8 0.3550(6) 0.5536(7) 0.0296(5) 0.0381(17) Uani d . 1
H H14 0.4170 0.5784 0.0022 0.057 Uiso calc R 1
H H15 0.2822 0.5788 -0.0128 0.057 Uiso calc R 1
C C9 0.3573(5) 0.4073(7) 0.0463(5) 0.0365(16) Uani d . 1
H H16 0.3440 0.3600 -0.0120 0.055 Uiso calc R 1
H H17 0.4317 0.3810 0.0857 0.055 Uiso calc R 1
C C10 0.4064(5) 0.6333(6) 0.3619(5) 0.0351(16) Uani d . 1
H H6 0.4109 0.6761 0.4208 0.053 Uiso calc R 1
H H7 0.4683 0.6668 0.3375 0.053 Uiso calc R 1
N N1 0.2644(4) 0.3774(5) 0.0922(3) 0.0263(12) Uani d . 1
H H18 0.2765 0.2976 0.1194 0.039 Uiso calc R 1
H H19 0.1955 0.3761 0.0499 0.039 Uiso calc R 1
N N2 0.3692(4) 0.6206(5) 0.1191(4) 0.0301(12) Uani d . 1
H H12 0.3472 0.7055 0.1102 0.045 Uiso calc R 1
H H13 0.4436 0.6181 0.1520 0.045 Uiso calc R 1
N N3 0.3990(4) 0.4241(5) 0.2831(3) 0.0232(11) Uani d . 1
H H10 0.3815 0.3383 0.2868 0.035 Uiso calc R 1
H H11 0.4637 0.4297 0.2636 0.035 Uiso calc R 1
N N4 0.2938(4) 0.6607(5) 0.2963(4) 0.0280(12) Uani d . 1
H H4 0.2939 0.7422 0.2723 0.042 Uiso calc R 1
H H5 0.2374 0.6568 0.3259 0.042 Uiso calc R 1
S S2 -0.31383(12) 0.54914(14) 0.25005(12) 0.0266(4) Uani d . 1
O O4 -0.3627(3) 0.6422(4) 0.1784(3) 0.0357(11) Uani d . 1
O O5 -0.3743(3) 0.4231(4) 0.2357(3) 0.0374(12) Uani d . 1
O O6 -0.3078(4) 0.6000(4) 0.3419(3) 0.0396(12) Uani d . 1
O O7 0.7120(4) 0.3798(5) 0.4694(4) 0.0570(15) Uani d . 1
H H20 0.7766 0.3632 0.5073 0.085 Uiso d R 1
H H21 0.7172 0.4496 0.4393 0.085 Uiso d R 1
O O8 0.0786(5) 0.7972(6) 0.9194(4) 0.079(2) Uani d . 1
H H22 0.0597 0.7594 0.9641 0.118 Uiso d R 1
H H23 0.0217 0.8415 0.8879 0.118 Uiso d R 1
C C11 0.4175(6) 0.4868(6) 0.3748(5) 0.0373(16) Uani d . 1
H H8 0.4937 0.4649 0.4132 0.056 Uiso calc R 1
H H9 0.3607 0.4549 0.4055 0.056 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'
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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Cr1 O2 91.85(17) y
O1 Cr1 N1 93.87(19) y
O2 Cr1 N1 91.64(19) y
O1 Cr1 N3 87.18(18) y
O2 Cr1 N3 178.08(19) y
N1 Cr1 N3 90.08(19) y
O1 Cr1 N4 91.21(18) y
O2 Cr1 N4 96.05(19) y
N1 Cr1 N4 170.65(19) y
N3 Cr1 N4 82.32(19) y
O1 Cr1 N2 175.3(2) y
O2 Cr1 N2 85.23(18) y
N1 Cr1 N2 82.6(2) y
N3 Cr1 N2 95.84(19) y
N4 Cr1 N2 92.8(2) y
C1 O1 Cr1 125.5(4) ?
C7 O2 Cr1 131.2(4) ?
O1 C1 C2 116.7(5) ?
O1 C1 C6 124.8(5) ?
C2 C1 C6 118.6(5) ?
C3 C2 C1 121.3(6) ?
C3 C2 H1 119.4 ?
C1 C2 H1 119.4 ?
C2 C3 C4 120.2(6) ?
C2 C3 H2 119.9 ?
C4 C3 H2 119.9 ?
C5 C4 C3 119.5(5) ?
C5 C4 S2 121.6(5) ?
C3 C4 S2 119.0(5) ?
C4 C5 C6 122.1(6) ?
C4 C5 H3 119.0 ?
C6 C5 H3 119.0 ?
C5 C6 C1 118.4(5) ?
C5 C6 C7 118.5(5) ?
C1 C6 C7 123.2(5) ?
O3 C7 O2 120.9(5) ?
O3 C7 C6 120.4(5) ?
O2 C7 C6 118.6(5) ?
N2 C8 C9 108.2(5) ?
N2 C8 H14 110.1 ?
C9 C8 H14 110.1 ?
N2 C8 H15 110.1 ?
C9 C8 H15 110.1 ?
H14 C8 H15 108.4 ?
N1 C9 C8 107.2(5) ?
N1 C9 H16 110.3 ?
C8 C9 H16 110.3 ?
N1 C9 H17 110.3 ?
C8 C9 H17 110.3 ?
H16 C9 H17 108.5 ?
N4 C10 C11 107.9(5) ?
N4 C10 H6 110.1 ?
C11 C10 H6 110.1 ?
N4 C10 H7 110.1 ?
C11 C10 H7 110.1 ?
H6 C10 H7 108.4 ?
C9 N1 Cr1 108.9(4) ?
C9 N1 H18 109.9 ?
Cr1 N1 H18 109.9 ?
C9 N1 H19 109.9 ?
Cr1 N1 H19 109.9 ?
H18 N1 H19 108.3 ?
C8 N2 Cr1 107.0(4) ?
C8 N2 H12 110.3 ?
Cr1 N2 H12 110.3 ?
C8 N2 H13 110.3 ?
Cr1 N2 H13 110.3 ?
H12 N2 H13 108.6 ?
C11 N3 Cr1 108.7(4) ?
C11 N3 H10 109.9 ?
Cr1 N3 H10 109.9 ?
C11 N3 H11 109.9 ?
Cr1 N3 H11 109.9 ?
H10 N3 H11 108.3 ?
C10 N4 Cr1 108.6(4) ?
C10 N4 H4 110.0 ?
Cr1 N4 H4 110.0 ?
C10 N4 H5 110.0 ?
Cr1 N4 H5 110.0 ?
H4 N4 H5 108.4 ?
O4 S2 O6 112.5(3) ?
O4 S2 O5 112.1(3) ?
O6 S2 O5 110.6(3) ?
O4 S2 C4 108.1(3) ?
O6 S2 C4 107.0(3) ?
O5 S2 C4 106.1(3) ?
H20 O7 H21 109.7 ?
H22 O8 H23 109.5 ?
N3 C11 C10 108.7(5) ?
N3 C11 H8 110.0 ?
C10 C11 H8 110.0 ?
N3 C11 H9 110.0 ?
C10 C11 H9 110.0 ?
H8 C11 H9 108.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 O1 1.899(4) y
Cr1 O2 1.929(4) y
Cr1 N1 2.060(5) y
Cr1 N3 2.075(5) y
Cr1 N4 2.089(5) y
Cr1 N2 2.107(5) y
O1 C1 1.316(6) ?
O2 C7 1.278(7) ?
O3 C7 1.226(7) ?
C1 C2 1.409(8) ?
C1 C6 1.413(8) ?
C2 C3 1.364(8) ?
C2 H1 0.9300 ?
C3 C4 1.383(8) ?
C3 H2 0.9300 ?
C4 C5 1.376(8) ?
C4 S2 1.767(5) ?
C5 C6 1.389(7) ?
C5 H3 0.9300 ?
C6 C7 1.488(8) ?
C8 N2 1.470(8) ?
C8 C9 1.503(9) ?
C8 H14 0.9700 ?
C8 H15 0.9700 ?
C9 N1 1.484(7) ?
C9 H16 0.9700 ?
C9 H17 0.9700 ?
C10 N4 1.474(8) ?
C10 C11 1.499(9) ?
C10 H6 0.9700 ?
C10 H7 0.9700 ?
N1 H18 0.9000 ?
N1 H19 0.9000 ?
N2 H12 0.9000 ?
N2 H13 0.9000 ?
N3 C11 1.473(8) ?
N3 H10 0.9000 ?
N3 H11 0.9000 ?
N4 H4 0.9000 ?
N4 H5 0.9000 ?
S2 O4 1.433(5) ?
S2 O6 1.449(5) ?
S2 O5 1.457(4) ?
O7 H20 0.8496 ?
O7 H21 0.8495 ?
O8 H22 0.8508 ?
O8 H23 0.8495 ?
C11 H8 0.9700 ?
C11 H9 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 H18 O6 2_545 0.90 2.09 2.980(6) 169.1
N1 H19 O3 3_565 0.90 1.99 2.884(6) 169.2
N2 H12 O7 2_655 0.90 2.14 2.988(7) 155.8
N2 H13 O4 1_655 0.90 2.27 3.114(6) 156.6
N2 H13 S2 1_655 0.90 2.98 3.865(5) 167.8
N3 H10 O4 2_545 0.90 2.08 2.970(6) 168.6
N3 H11 O5 1_655 0.90 2.09 2.983(6) 171.0
N3 H11 S2 1_655 0.90 2.98 3.821(5) 155.4
N4 H4 O5 2 0.90 2.09 2.912(6) 151.2
O7 H20 O8 2_646 0.85 1.92 2.758(8) 169.8
O7 H21 O6 1_655 0.85 2.07 2.904(7) 165.1
O7 H21 S2 1_655 0.85 2.93 3.639(6) 142.0
O8 H22 O3 1_556 0.85 2.03 2.842(7) 158.9
O8 H22 O2 1_556 0.85 2.58 3.301(7) 143.1
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139069105
