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#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/55/2005596.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005596
loop_
_publ_author_name
'Tuzi, A.'
'Panunzi, B.'
_publ_contact_author
;
prof. Angela Tuzi
Dipartimento di Chimica
Universit\'a di Napoli "Federico II"
Via Mezzocannone 4
80134 Napoli
Italy
;
_publ_section_title
Dicyano(2,9-dimethyl-1,10-phenanthroline-N,N')(\h^2^-ethene)platinum(II)
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 2745
_journal_page_last 2747
_journal_volume 52
_journal_year 1996
_chemical_formula_iupac '[Pt (C N)2 (C2 H4) (C14 H12 N2)]'
_chemical_formula_moiety 'C18 H16 N4 Pt1'
_chemical_formula_sum 'C18 H16 N4 Pt'
_chemical_formula_weight 483.45
_chemical_name_systematic
;
Pt(2,9-dimethyl-1,10-phenantroline)(CN)~2~(ethylene)
;
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yc'
_symmetry_space_group_name_H-M 'P 1 2/c 1'
_audit_creation_method 'by hand from output files of SDP package'
_cell_angle_alpha 90.
_cell_angle_beta 109.70(1)
_cell_angle_gamma 90.
_cell_formula_units_Z 4
_cell_length_a 15.265(3)
_cell_length_b 11.115(2)
_cell_length_c 10.178(2)
_cell_measurement_reflns_used 25
_cell_measurement_temperature 295
_cell_measurement_theta_max 11.21
_cell_measurement_theta_min 9.52
_cell_volume 1625.8(5)
_computing_cell_refinement 'SDP (Enraf-Nonius, 1985)'
_computing_data_collection 'CAD-4 (Enraf-Nonius, 1988)'
_computing_data_reduction SDP
_computing_molecular_graphics 'ORTEPII (Johnson, 1976)'
_computing_structure_refinement SDP
_computing_structure_solution
'Patterson function of MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature 295
_diffrn_measurement_device 'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method \w/\q
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'X-ray tube'
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.017
_diffrn_reflns_limit_h_max 20
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 1791
_diffrn_reflns_theta_max 28
_diffrn_standards_decay_% 0.1
_diffrn_standards_interval_time 120
_diffrn_standards_number 1
_exptl_absorpt_coefficient_mu 8.72
_exptl_absorpt_correction_T_max 0.320
_exptl_absorpt_correction_T_min 0.253
_exptl_absorpt_correction_type 'refdelf DIFABS(Walker & Stuart 1983)'
_exptl_crystal_colour 'pale orange'
_exptl_crystal_density_diffrn 1.975
_exptl_crystal_density_meas 1.87
_exptl_crystal_density_method 'flotation in aqueous K~2~HgI~4~ solution'
_exptl_crystal_description prism
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.13
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.24
_refine_diff_density_min 0.22
_refine_ls_extinction_coef '2.3219 x 10^-7^'
_refine_ls_extinction_method 'Stout & Jensen (1989)'
_refine_ls_goodness_of_fit_obs 1.093
_refine_ls_hydrogen_treatment 'H atoms riding'
_refine_ls_matrix_type full
_refine_ls_number_parameters 106
_refine_ls_number_reflns 1458
_refine_ls_R_factor_all 0.026
_refine_ls_R_factor_obs 0.019
_refine_ls_shift/esd_max 0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'calc w = 4F~o~^2^/[\s^2^(F~o~^2^)+ (0.04F~o~^2^)^2^]'
_refine_ls_wR_factor_obs 0.028
_reflns_number_observed 1462
_reflns_number_total 1606
_reflns_observed_criterion I>3.0\s(I)
_[local]_cod_data_source_file cf1071.cif
_[local]_cod_data_source_block pan
_[local]_cod_cif_authors_sg_H-M 'C 2/c'
_[local]_cod_chemical_formula_sum_orig 'C18 H16 N4 Pt1'
_cod_original_cell_volume 1626(7)
_cod_database_code 2005596
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,+y,1/2-z
-x,-y,-z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Pt1 0.500 0.16560(2) 0.750 0.0353(1) Uani
N1 0.4358(3) 0.3232(3) 0.6199(4) 0.037(1) Uani
N2 0.6587(4) 0.1591(3) 0.6188(5) 0.060(1) Uani
C1 0.3727(3) 0.3200(3) 0.4914(5) 0.041(1) Uani
C2 0.3361(3) 0.4300(4) 0.4214(5) 0.051(1) Uani
C3 0.3626(3) 0.5377(4) 0.4818(5) 0.052(1) Uani
C4 0.4315(3) 0.5440(4) 0.6169(4) 0.044(1) Uani
C5 0.4662(3) 0.4339(3) 0.6837(4) 0.037(1) Uani
C6 0.4668(4) 0.6519(3) 0.6855(6) 0.054(1) Uani
C7 0.3432(4) 0.2025(5) 0.4233(5) 0.052(1) Uani
C8 0.6009(3) 0.1619(3) 0.6648(5) 0.041(1) Uani
C9 0.4645(4) -0.0122(3) 0.6820(5) 0.051(1) Uani
HC2 0.2858 0.4265 0.3172 0.051 Uiso
HC3 0.3318 0.6191 0.4280 0.052 Uiso
H1C7 0.3048 0.1525 0.4800 0.052 Uiso
H2C7 0.4048 0.1507 0.4247 0.052 Uiso
H3C7 0.2979 0.2167 0.3147 0.052 Uiso
HC6 0.4408 0.7365 0.6352 0.054 Uiso
H1C9 0.4795 -0.0273 0.5840 0.051 Uiso
H2C9 0.3955 -0.0283 0.6660 0.051 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt1 0.04800(10) 0.02260(10) 0.02820(10) 0. 0.00680(10) 0.
N1 0.046(2) 0.027(2) 0.0300(10) -0.0010(10) 0.0070(10) 0.0010(10)
N2 0.063(2) 0.055(3) 0.051(2) 0.009(2) 0.013(2) 0.004(2)
C1 0.045(2) 0.037(2) 0.035(2) 0.002(2) 0.0110(10) 0.004(2)
C2 0.053(2) 0.045(2) 0.045(2) 0.003(2) 0.009(2) 0.010(2)
C3 0.053(2) 0.044(2) 0.050(2) 0.004(2) 0.009(2) 0.008(2)
C4 0.053(2) 0.034(2) 0.037(2) 0.005(2) 0.0120(10) 0.005(2)
C5 0.051(2) 0.025(2) 0.0300(10) 0.000(2) 0.0140(10) 0.0000(10)
C6 0.071(3) 0.025(2) 0.059(2) 0.004(2) 0.023(2) 0.007(2)
C7 0.058(2) 0.048(2) 0.037(2) 0.001(2) 0.001(2) -0.004(2)
C8 0.052(2) 0.031(2) 0.032(2) 0.003(2) 0.008(2) 0.0000(10)
C9 0.079(3) 0.020(2) 0.043(2) -0.008(2) 0.014(2) -0.003(2)
loop_
_atom_type_symbol
_atom_type_scat_source
Pt International_Tables_Vol_IV_Table_2.2B
N International_Tables_Vol_IV_TABLE_2.2B
C International_Tables_Vol_IV_TABLE_2.2B
H International_Tables_Vol_IV_TABLE_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Pt1 C8 . . 90.4(2) yes
N1 Pt1 C9 . . 122.2(2) yes
N1 Pt1 N1 . 2_656 75.50(10) yes
N1 Pt1 C8 . 2_656 91.50(10) no
N1 Pt1 C9 . 2_656 162.20(10) no
C8 Pt1 C9 . . 89.3(2) yes
C8 Pt1 N1 . 2_656 91.40(10) no
C8 Pt1 C8 . 2_656 177.60(10) yes
C8 Pt1 C9 . 2_656 88.50(10) no
C9 Pt1 N1 . 2_656 162.30(10) no
C9 Pt1 C8 . 2_656 88.4(2) no
C9 Pt1 C9 . 2_656 40.10(10) yes
N1 Pt1 C8 2_656 2_656 90.4000 no
N1 Pt1 C9 2_656 2_656 122.2000 no
C8 Pt1 C9 2_656 2_656 89.3000 no
Pt1 N1 C1 . . 126.2(2) no
Pt1 N1 C5 . . 114.1(3) no
C1 N1 C5 . . 119.6(3) no
N1 C1 C2 . . 119.7(4) no
N1 C1 C7 . . 119.2(4) no
C2 C1 C7 . . 121.1(4) no
C1 C2 C3 . . 121.7(4) no
C2 C3 C4 . . 119.8(4) no
C3 C4 C5 . . 117.2(4) no
C3 C4 C6 . . 123.9(4) no
C5 C4 C6 . . 118.9(4) no
N1 C5 C4 . . 121.9(3) no
N1 C5 C5 . 2_656 118.1(3) no
C4 C5 C5 . 2_656 120.0(3) no
C4 C6 C6 . 2_656 121.1(3) no
Pt1 C8 N2 . . 178.9(4) yes
Pt1 C9 C9 . 2_656 70.0(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N1 . 2.215(3) yes
Pt1 C8 . 2.007(5) yes
Pt1 C9 . 2.103(4) yes
N1 C1 . 1.338(6) yes
N1 C5 . 1.396(5) yes
N2 C8 . 1.130(7) yes
C1 C2 . 1.431(6) yes
C1 C7 . 1.476(6) yes
C2 C3 . 1.343(7) yes
C3 C4 . 1.423(6) yes
C4 C5 . 1.412(6) yes
C4 C6 . 1.401(6) yes
C5 C5 2_656 1.397(4) yes
C6 C6 2_656 1.363(6) yes
C9 C9 2_656 1.441(5) yes