<i>N,N,N</i>',<i>N</i>'-Tetrakis(2-pyridiniomethyl)ethylenediamine tetraperchlorate
Shamila S. Gunatilleke; Richard E. Norman; Acta Crystallographica Section E 59 (2003) o269–o271; doi:10.1107/S1600536803002447

data_2202144
_publ_section_title
;
 <i>N,N,N</i>',<i>N</i>'-Tetrakis(2-pyridiniomethyl)ethylenediamine
 tetraperchlorate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o269
_journal_page_last               o271
_journal_paper_doi               10.1107/S1600536803002447
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C26 H32 N6 4+, 4Cl O4 1-'
_chemical_formula_moiety         'C26 H32 N6 4+, 4Cl O4 1-'
_chemical_formula_structural     'C26 H32 N6 4+, 4Cl O4 1-'
_chemical_formula_sum            'C26 H32 Cl4 N6 O16'
_chemical_formula_weight         826.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.2225(9)
_cell_angle_beta                 105.5358(10)
_cell_angle_gamma                94.4063(13)
_cell_formula_units_Z            1
_cell_length_a                   8.4278(2)
_cell_length_b                   9.2848(2)
_cell_length_c                   11.3490(3)
_cell_measurement_reflns_used    3927
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     834.76(4)
_computing_cell_refinement       'DENZO and SCALEPACK'
_computing_data_collection       'COLLECT (Nonius 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1997-1999)'
_computing_structure_solution    'SIR92 (Altomare et. al. 1993)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device
'Nonius KappaCCD (with an Oxford Cryosystems Cryostream cooler)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.096
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16863
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        29.5
_diffrn_reflns_theta_max         29.5
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_density_meas      ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             426.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       0.204493
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   0.969
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0014|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1354
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                2656
_reflns_number_total             4500
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om6127.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2202144