[(CH~3~)~2~NH(CH~2~)~2~NH(CH~3~)~2~]Cr~2~O~7~·H~2~O, un nouveau dichromate organique
Khadrani, Hajer; Ben Smail, Ridha; Driss, Ahmed; Jouini, Taher; Acta Crystallographica Section E 62 (2006) m146–m148; doi:10.1107/S160053680504153X

data_2207768
_publ_section_title
;
 [(CH~3~)~2~NH(CH~2~)~2~NH(CH~3~)~2~]Cr~2~O~7~&#x00B7;H~2~O, un nouveau
 dichromate organique
;
_journal_coeditor_code           DN6281
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m146
_journal_page_last               m148
_journal_paper_doi               10.1107/S160053680504153X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C6 H18 N2) [Cr2 O7], H2 O'
_chemical_formula_moiety         'C6 H18 N2 2+ , Cr2 O7 2- , H2 O'
_chemical_formula_sum            'C6 H20 Cr2 N2 O8'
_chemical_formula_weight         352.24
_chemical_name_systematic
;
N,N,N',N'tetramethylethane-1,2-diaminium dichromate monohydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.266(3)
_cell_length_b                   13.146(3)
_cell_length_c                   7.8210(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.94
_cell_measurement_theta_min      10.68
_cell_volume                     1363.9(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & 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, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2073
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0.98
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al,., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall\`elipip\`ede
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1546
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.6388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                1315
_reflns_number_total             1546
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            dn6281.cif
_cod_data_source_block           I
_cod_database_code               2207768