Crystal structure of <i>trans</i>-cyclohexane-1,2-diammonium chromate(VI) from synchrotron X-ray diffraction data
Moon, Dohyun; Choi, Jong-Ha; Acta Crystallographica Section E 72 (2016) 1872–1874; doi:10.1107/S2056989016019009

data_2241970
_publ_section_title
;
 Crystal structure of <i>trans</i>-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
;
<i>trans</i>-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
;
<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>PAL BL2D-SMDC</i> (Shin <i>et al.</i>,  2016)
;
_computing_data_reduction
;
<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Putz & Brandenburg, 2014)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (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
;
(<i>HKL3000sm Scalepack</i>; 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.1160P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            wm5343sup1.cif
_cod_data_source_block           I
_cod_database_code               2241970
_cod_database_fobs_code          2241970
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              78266
_shelx_res_checksum              12051