#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:17:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/19/2241970.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_2241970
loop_
_publ_author_name
'Moon, Dohyun'
'Choi, Jong-Ha'
_publ_section_title
;
 Crystal structure of trans-cyclohexane-1,2-diammonium chromate(VI)
 from synchrotron X-ray diffraction data
;
_journal_coeditor_code           WM5343
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1872
_journal_page_last               1874
_journal_paper_doi               10.1107/S2056989016019009
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C6 H16 N2) [Cr O4]'
_chemical_formula_moiety         'C6 H16 N2 2+, Cr O4 2-'
_chemical_formula_sum            'C6 H16 Cr N2 O4'
_chemical_formula_weight         232.21
_chemical_name_systematic
;
trans-Cyclohexane-1,2-diammonium chromate(VI)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.910(2)
_cell_length_b                   8.3730(17)
_cell_length_c                   22.999(5)
_cell_measurement_reflns_used    49521
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.425
_cell_measurement_theta_min      0.372
_cell_volume                     1908.4(7)
_computing_cell_refinement
;
HKL3000sm (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
PAL BL2D-SMDC (Shin et al.,  2016)
;
_computing_data_reduction
;
HKL3000sm (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
DIAMOND (Putz & Brandenburg, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.650
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16426
_diffrn_reflns_theta_full        22.955
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(HKL3000sm Scalepack; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.530
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1160P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                1749
_reflns_number_total             2383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5343sup1.cif
_cod_data_source_block           I
_cod_database_code               2241970
_cod_database_fobs_code          2241970
_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.
;
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
N N1 0.6842(2) 0.3903(3) 0.43614(9) 0.0245(5) Uani d 1
H H1N1 0.6673 0.3156 0.4639 0.037 Uiso calc 1
H H2N1 0.6444 0.4842 0.4463 0.037 Uiso calc 1
H H3N1 0.7749 0.4049 0.4328 0.037 Uiso calc 1
N N2 0.4159(3) 0.2284(3) 0.42353(10) 0.0279(5) Uani d 1
H H1N2 0.4273 0.2758 0.4588 0.042 Uiso calc 1
H H2N2 0.4575 0.1315 0.4235 0.042 Uiso calc 1
H H3N2 0.3262 0.2151 0.4165 0.042 Uiso calc 1
C C1 0.6285(3) 0.3349(3) 0.37930(11) 0.0249(6) Uani d 1
H H1 0.6622 0.2241 0.3721 0.030 Uiso calc 1
C C2 0.4758(3) 0.3313(3) 0.37730(12) 0.0247(5) Uani d 1
H H2 0.4413 0.4427 0.3823 0.030 Uiso calc 1
C C3 0.4292(3) 0.2686(4) 0.31840(13) 0.0342(7) Uani d 1
H H3A 0.4600 0.1569 0.3137 0.041 Uiso calc 1
H H3B 0.3293 0.2688 0.3171 0.041 Uiso calc 1
C C4 0.4833(3) 0.3687(4) 0.26844(14) 0.0410(8) Uani d 1
H H4A 0.4570 0.3192 0.2310 0.049 Uiso calc 1
H H4B 0.4430 0.4768 0.2701 0.049 Uiso calc 1
C C5 0.6347(3) 0.3820(4) 0.27138(13) 0.0357(7) Uani d 1
H H5A 0.6665 0.4563 0.2408 0.043 Uiso calc 1
H H5B 0.6754 0.2760 0.2638 0.043 Uiso calc 1
C C6 0.6808(3) 0.4421(4) 0.33063(12) 0.0318(6) Uani d 1
H H6A 0.6475 0.5523 0.3366 0.038 Uiso calc 1
H H6B 0.7807 0.4447 0.3318 0.038 Uiso calc 1
Cr Cr1 0.44912(4) 0.79269(5) 0.43056(2) 0.0227(2) Uani d 1
O O1 0.53896(18) 0.9403(2) 0.40203(9) 0.0308(5) Uani d 1
O O2 0.34508(19) 0.8641(2) 0.47950(9) 0.0330(5) Uani d 1
O O3 0.3616(2) 0.6998(2) 0.38110(10) 0.0362(5) Uani d 1
O O4 0.55315(18) 0.6648(2) 0.46324(9) 0.0311(5) Uani 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 0.0024 0.0013 '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 0.0048 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0087 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.2987 0.5320 '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
C1 N1 H1N1 109.5 ?
C1 N1 H2N1 109.5 ?
H1N1 N1 H2N1 109.5 ?
C1 N1 H3N1 109.5 ?
H1N1 N1 H3N1 109.5 ?
H2N1 N1 H3N1 109.5 ?
C2 N2 H1N2 109.5 ?
C2 N2 H2N2 109.5 ?
H1N2 N2 H2N2 109.5 ?
C2 N2 H3N2 109.5 ?
H1N2 N2 H3N2 109.5 ?
H2N2 N2 H3N2 109.5 ?
N1 C1 C2 113.7(2) ?
N1 C1 C6 109.5(2) ?
C2 C1 C6 109.2(2) ?
N1 C1 H1 108.1 ?
C2 C1 H1 108.1 ?
C6 C1 H1 108.1 ?
N2 C2 C1 112.8(2) ?
N2 C2 C3 108.3(2) ?
C1 C2 C3 109.7(2) ?
N2 C2 H2 108.7 ?
C1 C2 H2 108.7 ?
C3 C2 H2 108.7 ?
C4 C3 C2 112.0(3) ?
C4 C3 H3A 109.2 ?
C2 C3 H3A 109.2 ?
C4 C3 H3B 109.2 ?
C2 C3 H3B 109.2 ?
H3A C3 H3B 107.9 ?
C5 C4 C3 111.0(3) ?
C5 C4 H4A 109.4 ?
C3 C4 H4A 109.4 ?
C5 C4 H4B 109.4 ?
C3 C4 H4B 109.4 ?
H4A C4 H4B 108.0 ?
C4 C5 C6 111.3(2) ?
C4 C5 H5A 109.4 ?
C6 C5 H5A 109.4 ?
C4 C5 H5B 109.4 ?
C6 C5 H5B 109.4 ?
H5A C5 H5B 108.0 ?
C5 C6 C1 111.1(2) ?
C5 C6 H6A 109.4 ?
C1 C6 H6A 109.4 ?
C5 C6 H6B 109.4 ?
C1 C6 H6B 109.4 ?
H6A C6 H6B 108.0 ?
O3 Cr1 O2 108.60(11) y
O3 Cr1 O1 111.43(11) y
O2 Cr1 O1 109.72(10) y
O3 Cr1 O4 109.76(10) y
O2 Cr1 O4 108.30(10) y
O1 Cr1 O4 108.97(10) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 1.493(3) ?
N1 H1N1 0.9100 ?
N1 H2N1 0.9100 ?
N1 H3N1 0.9100 ?
N2 C2 1.492(3) ?
N2 H1N2 0.9100 ?
N2 H2N2 0.9100 ?
N2 H3N2 0.9100 ?
C1 C2 1.514(4) ?
C1 C6 1.525(4) ?
C1 H1 1.0000 ?
C2 C3 1.525(4) ?
C2 H2 1.0000 ?
C3 C4 1.520(4) ?
C3 H3A 0.9900 ?
C3 H3B 0.9900 ?
C4 C5 1.506(5) ?
C4 H4A 0.9900 ?
C4 H4B 0.9900 ?
C5 C6 1.523(4) ?
C5 H5A 0.9900 ?
C5 H5B 0.9900 ?
C6 H6A 0.9900 ?
C6 H6B 0.9900 ?
Cr1 O3 1.628(2) y
Cr1 O2 1.6394(19) y
Cr1 O1 1.6584(19) y
Cr1 O4 1.6654(19) y
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 H1N1 O2 5_666 0.91 1.99 2.896(3) 171.5
N1 H3N1 O1 8_755 0.91 2.00 2.884(3) 164.0
N1 H2N1 O4 . 0.91 1.81 2.713(3) 175.2
N2 H1N2 O4 5_666 0.91 1.87 2.771(3) 169.4
N2 H3N2 O2 8_655 0.91 2.56 3.104(3) 119.2
N2 H3N2 O3 8_655 0.91 2.04 2.927(3) 166.3
N2 H2N2 O1 1_545 0.91 1.86 2.748(3) 164.7
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N1 C1 C2 N2 -57.5(3)
C6 C1 C2 N2 179.8(2)
N1 C1 C2 C3 -178.3(2)
C6 C1 C2 C3 59.0(3)
N2 C2 C3 C4 178.8(3)
C1 C2 C3 C4 -57.6(3)
C2 C3 C4 C5 54.6(4)
C3 C4 C5 C6 -53.4(4)
C4 C5 C6 C1 56.5(3)
N1 C1 C6 C5 175.7(2)
C2 C1 C6 C5 -59.1(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139088241
