[μ-(1,4-Dibenzylpiperazine)-<i>N</i>:<i>N</i>']bis(trimethylindium) Dibenzene Solvate
Ma, X.; Pan, Y.; Wu, L.; Huang, X.; Sun, H.; Zhu, C.; Acta Crystallographica Section C 53 (1997) 278–279; doi:10.1107/S0108270196013169

data_2006000
_publ_section_title
;
 [\m-(1,4-Dibenzylpiperazine)-<i>N</i>:<i>N</i>']bis(trimethylindium)
 Dibenzene Solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              278
_journal_page_last               279
_journal_paper_doi               10.1107/S0108270196013169
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[In2 (C H3)6 (C18 H22 N2)], 2C6 H6'
_chemical_formula_moiety         'C36 H52 In2 N2'
_chemical_formula_sum            'C36 H52 In2 N2'
_chemical_formula_weight         742.46
_chemical_melting_point          362.1(10)
_chemical_name_systematic
;
1,4-bis(trimethylindium)-1,4-dibenzylpiperazine
;
_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                84.56(2)
_cell_angle_beta                 113.62(3)
_cell_angle_gamma                114.04(2)
_cell_formula_units_Z            1
_cell_length_a                   9.543(4)
_cell_length_b                   10.176(2)
_cell_length_c                   11.340(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      13.35
_cell_volume                     918.4(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN PROCESS HKL (Molecular Structure Corporation, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in TEXSAN'
_computing_structure_refinement  'TEXSAN LS FOUR'
_computing_structure_solution    'DIRDIF (Beurskens, 1984) in TEXSAN'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3443
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type
'empirical (TEXSAN; Molecular Structure Corporation, 1987)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.71
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_coef       5.0E-5
_refine_ls_extinction_method     'Gaussian isotropic (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_obs   1.94
_refine_ls_hydrogen_treatment    'H-atom parameters not refined'
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2669
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Weighting scheme based on measured e.s.d.'s'
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          2669
_reflns_number_total             3221
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1102.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
 Adding the _atom_type_symbol data item to the _atom_type loop.
 The values of the _atom_type_symbol data item were inferred from
 the _atom_site_type_symbol and _atom_site_label data items.

 Antanas Vaitkus,
 2017-01-11

 Changing the value of the _atom_site_type_symbol data item for
 hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:

'_chemical_melting_point' value '88-90\%C' was changed to '362.1(10)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

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 
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_cod_database_code               2006000