Dichloro(2,2':6',2''-terpyridyl-<i>N</i>,<i>N</i>',<i>N</i>'')mercury(II)
Matković-Čalogović, Dubravka; Davidović, Naka; Popović, Zora; Žugaj, Željka; Acta Crystallographica Section C 54 (1998) 1766–1768; doi:10.1107/S0108270198009494

data_2007975
_publ_section_title
;
 Dichloro(2,2':6',2''-terpyridyl-<i>N</i>,<i>N</i>',<i>N</i>'')mercury(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1766
_journal_page_last               1768
_journal_paper_doi               10.1107/S0108270198009494
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Hg Cl2 (C15 H11 N3)]'
_chemical_formula_moiety         'C15 H11 Cl2 Hg N3 '
_chemical_formula_structural     'Hg Cl2 (C15 H11 N3)'
_chemical_formula_sum            'C15 H11 Cl2 Hg N3'
_chemical_formula_weight         504.76
_chemical_name_systematic
;
Mercuric chloride-2,2^'^:6^'^2^''^-terpyridine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.02(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.095(4)
_cell_length_b                   8.280(6)
_cell_length_c                   16.445(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      15
_cell_volume                     1507.0(13)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965), PLATON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       'Philips PW1100 updated by STOE'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  'Planar Graphite'
_diffrn_radiation_source         'Sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6308
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        22.8
_diffrn_standards_interval_time  90
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    10.562
_exptl_absorpt_correction_T_max  0.2351
_exptl_absorpt_correction_T_min  0.1516
_exptl_absorpt_correction_type   'integration (Stoe & Cie, 1995b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          .315
_exptl_crystal_size_mid          .210
_exptl_crystal_size_min          .165
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0518P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1048
_reflns_number_observed          2668
_reflns_number_total             4395
_reflns_observed_criterion       'Fo > 4\s(Fo)'
_cod_data_source_file            na1361.cif
_cod_data_source_block           hgcl2terp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0518P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0518P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007975