[<i>N</i>-(2-Amino-κ<i>N</i>-ethyl)piperaziniumyl-<i>N</i>^1^]tetrachloroindium(III)
Chippindale, A. M.; Brech, S. J.; Cowley, A. R.; Chernega, A. N.; Acta Crystallographica Section C 52 (1996) 2180–2183; doi:10.1107/S0108270196006002

data_2005330
_publ_section_title
'[<i>N</i>-(2-Amino-\k<i>N</i>-ethyl)piperaziniumyl-<i>N</i>^1^]tetrachloroindium(III)'
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2180
_journal_page_last               2183
_journal_paper_doi               10.1107/S0108270196006002
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[In Cl4 (C6 H16 N3)]'
_chemical_formula_moiety         ' C6 H16 In1 Cl4 N3 '
_chemical_formula_sum            'C6 H16 Cl4 In N3'
_chemical_formula_weight         386.85
_chemical_name_systematic
;
N-(2-aminoethyl)piperaziniumtetrachloroindium(III)
;
_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'
_cell_angle_alpha                90.000
_cell_angle_beta                 94.49(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.326(1)
_cell_length_b                   12.868(1)
_cell_length_c                   14.098(1)
_cell_measurement_reflns_used    124
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     1325.0(2)
_computing_cell_refinement       'DIP2000 Software'
_computing_data_collection       'DIP2000 Software (Enraf-Nonius, 1995)'
_computing_data_reduction        'DIP2000 Software'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement
'CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius DIP2020 image-plate'
_diffrn_measurement_method       image-plate
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6781
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         0.00
_diffrn_standards_interval_count 'not applicable'
_diffrn_standards_interval_time  'not applicable'
_diffrn_standards_number         No
_exptl_absorpt_coefficient_mu    2.54
_exptl_absorpt_correction_type   'see text'
_exptl_crystal_colour            'colourless '
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             758.37
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.1659
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1423
_refine_ls_R_factor_obs          0.0211
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
Weights: five-term Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0206
_reflns_number_observed          1423
_reflns_number_total             1590
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            bm1077.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'no' was changed to '?' - the value
is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic ' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        ' C6 H16 In1 Cl4 N3 '
_cod_database_code               2005330