Redetermination of poly[μ-chlorido-heptachlorido-μ~3~-<small>L</small>-proline-μ~2~-<small>L</small>-proline-tetramercury(II)]
Kalaiselvi, D.; Kumar, R. Mohan; Jayavel, R.; Acta Crystallographica Section E 64 (2008) m1048–m1049; doi:10.1107/S160053680802196X

data_2219083
_publ_section_title
;Redetermination of
 poly[\m-chlorido-heptachlorido-\m~3~-<small>L</small>-proline-\m~2~-<small>L</small>-proline-tetramercury(II)]
;
_journal_coeditor_code           LH2640
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1048
_journal_page_last               m1049
_journal_paper_doi               10.1107/S160053680802196X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Hg4 Cl8 (C5 H9 N O2)2]'
_chemical_formula_moiety         'C10 H18 Cl8 Hg4 N2 O4'
_chemical_formula_sum            'C10 H18 Cl8 Hg4 N2 O4'
_chemical_formula_weight         1316.23
_chemical_name_systematic
poly[\m-chlorido-heptachlorido-\m~3~-L-proline-\m~2~-L-proline-tetramercury(II)]
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.621(3)
_cell_angle_beta                 107.260(2)
_cell_angle_gamma                97.353(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2742(4)
_cell_length_b                   9.4472(5)
_cell_length_c                   10.4767(6)
_cell_measurement_reflns_used    5619
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.5
_cell_measurement_theta_min      2.35
_cell_volume                     631.51(6)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10896
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.102
_exptl_absorpt_correction_T_max  0.1880
_exptl_absorpt_correction_T_min  0.0817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    3.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.750
_refine_diff_density_min         -2.507
_refine_ls_abs_structure_details 'Flack (1983), 1736 Friedel pairs'
_refine_ls_abs_structure_Flack   0.057(16)
_refine_ls_extinction_coef       0.0066(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+1.0577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                3773
_reflns_number_total             3956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2640.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               2219083
_cod_database_fobs_code          2219083