<i>N</i>,<i>N</i>',<i>N</i>''-Tris(2-nitrobenzyl)-2,2',2''-nitrilotriethanaminium trichloride 1.41-hydrate
Elizondo, Perla; Bernès, Sylvain; Nájera, Blanca; Góngora, Francisco; Acta Crystallographica Section E 65 (2009) o1616–o1617; doi:10.1107/S1600536809022399

data_2222367
_publ_section_title
;<i>N</i>,<i>N</i>',<i>N</i>''-Tris(2-nitrobenzyl)-2,2',2''-nitrilotriethanaminium
 trichloride 1.41-hydrate
;
_journal_coeditor_code           IM2103
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1616
_journal_page_last               o1617
_journal_paper_doi               10.1107/S1600536809022399
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H36 N7 O6 3+, 3Cl -, 1.41H2 O'
_chemical_formula_moiety         'C27 H36 N7 O6 3+, 3(Cl -), 1.41(H2 O)'
_chemical_formula_sum            'C27 H38.83 Cl3 N7 O7.41'
_chemical_formula_weight         686.47
_chemical_name_systematic
;
<i>N</i>,<i>N</i>',<i>N</i>''-Tris(2-nitrobenzyl)-2,2',2''-
nitrilotriethanaminium trichloride 1.41-hydrate
;
_chemical_temperature_decomposition 504.0(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.190(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.131(2)
_cell_length_b                   13.009(4)
_cell_length_c                   28.071(7)
_cell_measurement_reflns_used    69
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.63
_cell_volume                     3325.5(15)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\w
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16115
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1441
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6712
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0557
_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/[\s^2^(Fo^2^)+(0.0754P)^2^+1.5076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                4181
_reflns_number_total             6712
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2103.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '503.5--504.5 (dec.)'. The value was changed to '504.0(5)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '503.5--504.5 (dec.)'. The value was changed to '504.0(5)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3326(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222367
_cod_database_fobs_code          2222367