Di-μ-halogeno-bis[halogeno(triphenylphosphine)mercury(II)], [Ph~3~PHg<i>X</i>(μ-<i>X</i>)~2~<i>X</i>HgPPh~3~], reinvestigated at 120K for <i>X</i> = Cl and Br, and a second polymorph for <i>X</i> = I, also at 120 K
Mariyatra, M. Baby; Panchanatheswaran, Krishnaswamy; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 61 (2005) m211–m214; doi:10.1107/S0108270105006323

data_2014894
_publ_section_title
;
 Di-\m-halogeno-bis[halogeno(triphenylphosphine)mercury(II)],
 [Ph~3~PHg<i>X</i>(\m-<i>X</i>)~2~<i>X</i>HgPPh~3~], reinvestigated at
 120K for <i>X</i> = Cl and Br, and a second polymorph for <i>X</i> =
 I, also at 120 K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m211
_journal_page_last               m214
_journal_paper_doi               10.1107/S0108270105006323
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Hg2 I4 (C18 H15 P)2]'
_chemical_formula_moiety         'C36 H30 Hg2 I4 P2'
_chemical_formula_sum            'C36 H30 Hg2 I4 P2'
_chemical_formula_weight         1433.32
_chemical_name_systematic
;
Di-\m-chloro-bis[iodo(triphenylphosphine)mercury(II)]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3270(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4078(2)
_cell_length_b                   12.4980(4)
_cell_length_c                   13.9124(4)
_cell_measurement_reflns_used    4516
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.58
_cell_volume                     1971.47(9)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and  PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL  and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR91 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24795
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    11.014
_exptl_absorpt_correction_T_max  0.071
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.703
_refine_diff_density_min         -1.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+2.7697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                3935
_reflns_number_total             4516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1821.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014894
_cod_database_fobs_code          2014894