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_4323461
_publ_contact_author             'Prof. Dr. W. Kaim'
_publ_contact_author_address
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        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
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_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     'C12 Cl8 N2'
_chemical_formula_moiety         'C12 Cl8 N2'
_chemical_formula_structural     'C12 Cl8 N2'
_chemical_formula_sum            'C12 Cl8 N2'
_chemical_formula_weight         455.74
_chemical_name_common            1,10-octachlorophenanthroline
_chemical_name_systematic        1,10-octachlorophenanthroline
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.33
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6390(10)
_cell_length_b                   24.970(3)
_cell_length_c                   10.4660(10)
_cell_measurement_temperature    188
_cell_volume                     1445.0(3)
_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  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188
_diffrn_measurement_device       Siemens-P4
_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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3814
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.551
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.141
_refine_ls_goodness_of_fit_obs   1.165
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.262
_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_obs          0.0451
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+3.8258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1507
_refine_ls_wR_factor_obs         0.1291
_reflns_number_observed          3010
_reflns_number_total             3481
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960837o_1.cif
_cod_data_source_block           p21c
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+3.8258P] 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^)+(0.0570P)^2^+3.8258P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4323461