Bis(4-benzylpiperidinium) Tetrachloromercurate
Spengler, Roland; Zouari, Fatma; Ben Salah, Abdelhamid; Burzlaff, Hans; Acta Crystallographica Section C 53 (1997) 1566–1568; doi:10.1107/S0108270197008500

data_2006693
_publ_section_title
;
 Bis(4-benzylpiperidinium) Tetrachloromercurate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1566
_journal_page_last               1568
_journal_paper_doi               10.1107/S0108270197008500
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '(C12 H18 N)2 [Hg Cl4]'
_chemical_formula_structural     '[ (C6 H5) CH2 (C5 N H11) ]2 HgCl4'
_chemical_formula_sum            'C24 H36 Cl4 Hg N2'
_chemical_formula_weight         694.97
_chemical_name_systematic
;
Bis-(4-benzylpiperidinium) Tetrachloromercurate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           International_Tables_Vol_IV_Table_2.2B
_cell_angle_alpha                90
_cell_angle_beta                 97.660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6030(10)
_cell_length_b                   8.3830(10)
_cell_length_c                   12.1980(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      6.1
_cell_volume                     1378.6(2)
_computing_cell_refinement       'local software'
_computing_data_collection       'local software (Gomm, 1993)'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'CRYSTAN (Burzlaff & Rothammel, 1988)'
_computing_publication_material  'CRYSTAN (Burzlaff & Rothammel, 1988)'
_computing_structure_refinement  'CRYSTAN (Spengler & Zimmermann, 1996)'
_computing_structure_solution    'CRYSTAN (Burzlaff & Rothammel, 1988)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
'Rebuilt Philips PW1100 diffractometer (Gomm, 1993)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-Ray Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_sigmaI/netI    .0173
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4896
_diffrn_reflns_theta_max         24.0
_diffrn_reflns_theta_min         .0
_diffrn_standards_decay_%        3.6
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    5.987
_exptl_absorpt_correction_T_max  .513
_exptl_absorpt_correction_T_min  .300
_exptl_absorpt_correction_type   'Gaussian integration (Busing & Levy, 1957)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'prismatic plate'
_exptl_crystal_F_000             684
_exptl_crystal_size_max          .330(10)
_exptl_crystal_size_mid          .230(10)
_exptl_crystal_size_min          .120(10)
_refine_diff_density_max         1.17
_refine_diff_density_min         -.93
_refine_ls_abs_structure_details 'comparison of R-values, 2122 Friedel pairs'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_goodness_of_fit_ref   1.45
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3928
_refine_ls_R_factor_all          .047
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~obs~) + 0.02F~obs~]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .042
_refine_ls_wR_factor_ref         .040
_reflns_number_gt                3928
_reflns_number_total             4342
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            jz1221.cif
_cod_data_source_block           hgbepi4
_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:

'_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(F~obs~) +
0.02F~obs~] ' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~obs~) + 0.02F~obs~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1378.5(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006693
_cod_database_fobs_code          2006693