Crystal structure of 1,4-bis(3-ammoniopropyl)piperazine-1,4-diium bis[dichromate(VI)]
Vetrivel, S.; Vinoth, E.; Mullai, R. U.; Aruljothi, R.; NizamMohideen, M.; Acta Crystallographica Section E 72 (2016) 616–619; doi:10.1107/S2056989016005284

data_2241632
_publ_section_title
;
 Crystal structure of 1,4-bis(3-ammoniopropyl)piperazine-1,4-diium
 bis[dichromate(VI)]
;
_journal_coeditor_code           WM5281
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              616
_journal_page_last               619
_journal_paper_doi               10.1107/S2056989016005284
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C10 H28 N4) [Cr2 O7]2'
_chemical_formula_moiety         'C10 H28 N4, 2(Cr2 O7)'
_chemical_formula_sum            'C10 H28 Cr4 N4 O14'
_chemical_formula_weight         636.36
_chemical_name_systematic
;
1,4-Bis(3-ammoniopropyl)piperazine-1,4-diium bis[dichromate(VI)]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                77.7610(10)
_cell_angle_beta                 72.3070(10)
_cell_angle_gamma                60.9850(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5361(3)
_cell_length_b                   8.6272(3)
_cell_length_c                   8.8576(3)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.12
_cell_measurement_theta_min      2.42
_cell_volume                     541.81(3)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0195
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10263
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.421
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2004)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_description       needle
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0379P)^2^+0.4739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                1835
_reflns_number_total             1913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5281sup1.cif
_cod_data_source_block           I
_cod_database_code               2241632
_cod_database_fobs_code          2241632
_shelx_estimated_absorpt_t_min   0.537
_shelx_estimated_absorpt_t_max   0.631
_shelx_hkl_checksum              48974
_shelx_res_checksum              93393