Structural Flexibility of the Hydrogen-Free Acceptor Ligand Octachloro-1,10-phenanthroline in Its Complexes with d10 Metal Ions
Christoph Titze; Wolfgang Kaim; Stanislav Zalis; Inorganic Chemistry 36 (1997) 2505–2510; doi:10.1021/ic960837o

data_4323463
_publ_contact_author             'Prof. Dr. W. Kaim'
_publ_contact_author_address
;
        Institute of Inorganic Chemistry
        University of Stuttgart
        Pfaffenwaldring 55
        D-70550 Stuttgart
        Germany
;
_publ_contact_author_email       kaim@rus.uni-stuttgart.de
_publ_contact_author_fax         '049 711 685-4165'
_publ_contact_author_phone       '049 711 685-4240'
_publ_section_title
;
 Structural Flexibility of the Hydrogen-Free Acceptor Ligand
 Octachloro-1,10-phenanthroline in Its Complexes with d10 Metal Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2505
_journal_page_last               2510
_journal_paper_doi               10.1021/ic960837o
_journal_volume                  36
_journal_year                    1997
_chemical_formula_analytical     'C27 H15 Cl10 Hg1 N2'
_chemical_formula_moiety         'C12 Cl10 Hg1 N2, 2,5(C6 H6)'
_chemical_formula_structural     'C27 H15 Cl10 Hg1 N2'
_chemical_formula_sum            'C27 H15 Cl10 Hg N2'
_chemical_formula_weight         922.5
_chemical_name_common
'(octachloro-1,10-phenanthroline)mercury(II) dichlorid'
_chemical_name_systematic
'(octachloro-1,10-phenanthroline)mercury(II) dichlorid'
_space_group_IT_number           2
_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
_cell_angle_alpha                103.53(3)
_cell_angle_beta                 111.85(3)
_cell_angle_gamma                103.69(3)
_cell_formula_units_Z            2
_cell_length_a                   10.391(2)
_cell_length_b                   12.911(3)
_cell_length_c                   13.647(3)
_cell_measurement_temperature    188
_cell_volume                     1542.2(9)
_computing_cell_refinement       'Siemens Diffractometer Software'
_computing_data_collection       'Siemens Diffractometer Software'
_computing_data_reduction        'SHELXTL-Plus X-Disk'
_computing_molecular_graphics    'SHELXTL-Plus XP'
_computing_publication_material  SHELXTL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188
_diffrn_measurement_device       Syntex-P21
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8301
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_description       prism
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0053(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7429
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.111
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_obs          0.0343
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+3.9012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0915
_refine_ls_wR_factor_obs         0.0857
_reflns_number_observed          6831
_reflns_number_total             7432
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960837o_3.cif
_cod_data_source_block           hg1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+3.9012P] 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^)+(0.0460P)^2^+3.9012P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1542.2(6)
_cod_database_code               4323463