#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007291.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_2007291
loop_
_publ_author_name
'Kato, Masako'
'Kosuge, Chizuko'
'Yano, Shigenobu'
'Kimura, Masaru'
_publ_section_title
;
 Two-Dimensional Stacking of Dichloro(dipyridophenazine)platinum(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              621
_journal_page_last               623
_journal_paper_doi               10.1107/S0108270197018052
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Pt Cl2 (C18 H10 N4)]'
_chemical_formula_moiety         'C18 H10 Cl2 N4 Pt '
_chemical_formula_structural     '(Pt Cl2 (C18 H10 N4))'
_chemical_formula_sum            'C18 H10 Cl2 N4 Pt'
_chemical_formula_weight         548.30
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 128.472(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.357(4)
_cell_length_b                   7.096(6)
_cell_length_c                   20.201(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      13.8
_cell_volume                     3295(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1995)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL90 (Gilmore, 1990)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4170
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.850
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_density_meas      2.205
_exptl_crystal_density_method    'flotation in dibromomethane--benzene'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2064.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.92
_refine_diff_density_min         -2.48
_refine_ls_extinction_coef       0.00026(4)
_refine_ls_extinction_method
'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   1.176
_refine_ls_goodness_of_fit_obs   1.176
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_obs          .076
_refine_ls_shift/esd_max         0.0008
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0009|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.103
_refine_ls_wR_factor_obs         .103
_reflns_number_observed          3782
_reflns_number_total             4088
_reflns_observed_criterion       I>0
_cod_data_source_file            ta1194.cif
_cod_data_source_block           '[PtCl2dppz]'
_cod_depositor_comments
;

    Adding symmetry operators
        -x+1/2,-y+1/2,-z
        -x+1/2,y+1/2,-z+1/2
        x+1/2,-y+1/2,z+1/2
        x+1/2,y+1/2,z
    to the list given in _symmetry_equiv_pos_as_xyz, because:

    a) Updated list of symmetry operators forms a full group of symmetry
       operators of spacegroup 'C 1 2/c 1';

    b) Large crystal voids (up to 4.3 angstroms in diameter), which are
       found in the structure of previous revisions, have disappeared.

    Andrius Merkys
    2014-07-01


The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0009|F~o~|^2^]' 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^(F~o~) + 0.0009|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3294(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H10 Cl2 N4 Pt '
_cod_database_code               2007291
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  +x,  +y,  +z'
'  -x,  +y,1/2-z'
'  -x,  +y,1/2-z'
'  -x,  -y,  -z'
'  -x,  -y,  -z'
'  +x,  -y,1/2+z'
'  +x,  -y,1/2+z'
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
x+1/2,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
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
Pt1 .28273(2) .03118(5) .51912(2) .04600(10) Uani d . . 1.00
Cl1 .29210(10) .0695(4) .4155(2) .0674(9) Uani d . . 1.00
Cl2 .37830(10) .1021(4) .6179(2) .0766(9) Uani d . . 1.00
N1 .1976(3) -.0332(9) .4384(4) .043(2) Uani d . . 1.00
N2 .2692(3) -.0112(9) .6042(4) .042(2) Uani d . . 1.00
N3 .0395(3) -.1920(10) .4424(5) .058(2) Uani d . . 1.00
N4 .1178(3) -.1700(10) .6212(5) .054(2) Uani d . . 1.00
C1 .1621(5) -.0460(10) .3548(6) .062(3) Uani d . . 1.00
C2 .1043(5) -.095(2) .3089(6) .071(3) Uani d . . 1.00
C3 .0793(5) -.131(2) .3481(6) .071(3) Uani d . . 1.00
C4 .1157(4) -.1170(10) .4362(5) .048(2) Uani d . . 1.00
C5 .1731(4) -.0720(10) .4787(5) .040(2) Uani d . . 1.00
C6 .0948(4) -.1500(10) .4847(6) .051(3) Uani d . . 1.00
C7 .0212(4) -.2240(10) .4894(7) .060(3) Uani d . . 1.00
C8 -.0387(4) -.2690(10) .4481(8) .079(4) Uani d . . 1.00
C9 -.0551(5) -.302(2) .4970(10) .091(5) Uani d . . 1.00
C10 -.0165(5) -.2960(10) .5854(10) .081(4) Uani d . . 1.00
C11 .0407(4) -.2520(10) .6261(7) .070(4) Uani d . . 1.00
C12 .0613(4) -.2140(10) .5796(7) .057(3) Uani d . . 1.00
C13 .1340(3) -.1380(10) .5735(6) .045(2) Uani d . . 1.00
C14 .1946(4) -.0900(10) .6168(5) .044(2) Uani d . . 1.00
C15 .2353(4) -.0740(10) .7033(5) .050(3) Uani d . . 1.00
C16 .2926(4) -.0300(10) .7400(6) .055(3) Uani d . . 1.00
C17 .3078(4) .0000(10) .6885(5) .053(3) Uani d . . 1.00
C18 .2133(3) -.0570(10) .5689(5) .038(2) Uani d . . 1.00
H1 .1770 -.0205 .3254 .0747 Uiso calc C1 . 1.00
H2 .0809 -.1048 .2491 .0847 Uiso calc C2 . 1.00
H3 .0393 -.1626 .3162 .0853 Uiso calc C3 . 1.00
H4 -.0663 -.2742 .3882 .0944 Uiso calc C8 . 1.00
H5 -.0947 -.3318 .4699 .1095 Uiso calc C9 . 1.00
H6 -.0298 -.3212 .6169 .0976 Uiso calc C10 . 1.00
H7 .0670 -.2482 .6861 .0841 Uiso calc C11 . 1.00
H8 .2241 -.0920 .7379 .0599 Uiso calc C15 . 1.00
H9 .3209 -.0210 .7997 .0663 Uiso calc C16 . 1.00
H10 .3471 .0299 .7138 .0633 Uiso calc C17 . 1.00
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt -1.703 8.390
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 0 0
-5 1 0
-2 2 1
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Pt1 Cl2 1_555 1_555 1_555 89.50(10) yes
Cl1 Pt1 N1 1_555 1_555 1_555 94.7(2) yes
Cl1 Pt1 N2 1_555 1_555 1_555 176.1(2) yes
Cl2 Pt1 N1 1_555 1_555 1_555 175.8(2) yes
Cl2 Pt1 N2 1_555 1_555 1_555 94.3(2) yes
N1 Pt1 N2 1_555 1_555 1_555 81.5(3) yes
Pt1 N1 C1 1_555 1_555 1_555 130.1(6) no
Pt1 N1 C5 1_555 1_555 1_555 113.5(5) no
C1 N1 C5 1_555 1_555 1_555 116.4(8) no
Pt1 N2 C17 1_555 1_555 1_555 128.1(6) no
Pt1 N2 C18 1_555 1_555 1_555 113.8(5) no
C17 N2 C18 1_555 1_555 1_555 118.1(7) no
C6 N3 C7 1_555 1_555 1_555 116.4(8) no
C12 N4 C13 1_555 1_555 1_555 116.2(8) no
N1 C1 C2 1_555 1_555 1_555 122.5(9) no
N1 C1 H1 1_555 1_555 1_555 118.0(10) no
C2 C1 H1 1_555 1_555 1_555 118.9(9) no
C1 C2 C3 1_555 1_555 1_555 121.6(9) no
C1 C2 H2 1_555 1_555 1_555 119.0(10) no
C3 C2 H2 1_555 1_555 1_555 119.0(10) no
C2 C3 C4 1_555 1_555 1_555 117.0(10) no
C2 C3 H3 1_555 1_555 1_555 121.0(10) no
C4 C3 H3 1_555 1_555 1_555 121.0(10) no
C3 C4 C5 1_555 1_555 1_555 118.8(9) no
C3 C4 C6 1_555 1_555 1_555 122.4(9) no
C5 C4 C6 1_555 1_555 1_555 118.8(7) no
N1 C5 C4 1_555 1_555 1_555 123.7(7) no
N1 C5 C18 1_555 1_555 1_555 114.2(7) no
C4 C5 C18 1_555 1_555 1_555 122.2(7) no
N3 C6 C4 1_555 1_555 1_555 117.6(8) no
N3 C6 C13 1_555 1_555 1_555 122.9(9) no
C4 C6 C13 1_555 1_555 1_555 119.5(7) no
N3 C7 C8 1_555 1_555 1_555 120.0(10) no
N3 C7 C12 1_555 1_555 1_555 120.4(8) no
C8 C7 C12 1_555 1_555 1_555 119.0(10) no
C7 C8 C9 1_555 1_555 1_555 118.0(10) no
C7 C8 H4 1_555 1_555 1_555 120.0(10) no
C9 C8 H4 1_555 1_555 1_555 120.0(10) no
C8 C9 C10 1_555 1_555 1_555 123.2(10) no
C8 C9 H5 1_555 1_555 1_555 118.0(10) no
C10 C9 H5 1_555 1_555 1_555 118.0(10) no
C9 C10 C11 1_555 1_555 1_555 119.0(10) no
C9 C10 H6 1_555 1_555 1_555 120.0(10) no
C11 C10 H6 1_555 1_555 1_555 120.0(10) no
C10 C11 C12 1_555 1_555 1_555 120.0(10) no
C10 C11 H7 1_555 1_555 1_555 119.0(10) no
C12 C11 H7 1_555 1_555 1_555 119.6(10) no
N4 C12 C7 1_555 1_555 1_555 121.7(9) no
N4 C12 C11 1_555 1_555 1_555 119.0(10) no
C7 C12 C11 1_555 1_555 1_555 118.5(9) no
N4 C13 C6 1_555 1_555 1_555 122.3(7) no
N4 C13 C14 1_555 1_555 1_555 117.4(8) no
C6 C13 C14 1_555 1_555 1_555 120.4(7) no
C13 C14 C15 1_555 1_555 1_555 123.7(7) no
C13 C14 C18 1_555 1_555 1_555 119.0(7) no
C15 C14 C18 1_555 1_555 1_555 117.3(7) no
C14 C15 C16 1_555 1_555 1_555 120.3(7) no
C14 C15 H8 1_555 1_555 1_555 119.8(8) no
C16 C15 H8 1_555 1_555 1_555 119.9(8) no
C15 C16 C17 1_555 1_555 1_555 119.0(8) no
C15 C16 H9 1_555 1_555 1_555 120.5(9) no
C17 C16 H9 1_555 1_555 1_555 120.5(9) no
N2 C17 C16 1_555 1_555 1_555 122.3(8) no
N2 C17 H10 1_555 1_555 1_555 118.8(8) no
C16 C17 H10 1_555 1_555 1_555 118.8(8) no
N2 C18 C5 1_555 1_555 1_555 117.0(7) no
N2 C18 C14 1_555 1_555 1_555 122.9(7) no
C5 C18 C14 1_555 1_555 1_555 120.1(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 Cl1 1_555 1_555 2.291(2) yes
Pt1 Cl2 1_555 1_555 2.267(3) yes
Pt1 N1 1_555 1_555 2.011(7) yes
Pt1 N2 1_555 1_555 2.013(7) yes
N1 C1 1_555 1_555 1.330(10) no
N1 C5 1_555 1_555 1.407(10) no
N2 C17 1_555 1_555 1.340(10) no
N2 C18 1_555 1_555 1.361(10) no
N3 C6 1_555 1_555 1.310(10) no
N3 C7 1_555 1_555 1.370(10) no
N4 C12 1_555 1_555 1.350(10) no
N4 C13 1_555 1_555 1.330(10) no
C1 C2 1_555 1_555 1.380(10) no
C1 H1 1_555 1_555 .949 no
C2 C3 1_555 1_555 1.400(10) no
C2 H2 1_555 1_555 .951 no
C3 C4 1_555 1_555 1.400(10) no
C3 H3 1_555 1_555 .950 no
C4 C5 1_555 1_555 1.370(10) no
C4 C6 1_555 1_555 1.460(10) no
C5 C18 1_555 1_555 1.430(10) no
C6 C13 1_555 1_555 1.410(10) no
C7 C8 1_555 1_555 1.440(10) no
C7 C12 1_555 1_555 1.430(10) no
C8 C9 1_555 1_555 1.36(2) no
C8 H4 1_555 1_555 .950 no
C9 C10 1_555 1_555 1.40(2) no
C9 H5 1_555 1_555 .955 no
C10 C11 1_555 1_555 1.370(10) no
C10 H6 1_555 1_555 .948 no
C11 C12 1_555 1_555 1.430(10) no
C11 H7 1_555 1_555 .950 no
C13 C14 1_555 1_555 1.450(10) no
C14 C15 1_555 1_555 1.380(10) no
C14 C18 1_555 1_555 1.400(10) no
C15 C16 1_555 1_555 1.390(10) no
C15 H8 1_555 1_555 .948 no
C16 C17 1_555 1_555 1.380(10) no
C16 H9 1_555 1_555 .950 no
C17 H10 1_555 1_555 .951 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 C5 3.497(7) 1_555 7_546
Pt1 N1 3.597(7) 1_555 7_546
Cl1 C18 3.486(8) 1_555 7_556
Cl1 C15 3.503(8) 1_555 4_554
Cl1 N2 3.512(7) 1_555 7_556
Cl1 C14 3.529(9) 1_555 7_546
Cl1 C16 3.565(9) 1_555 4_554
Cl2 C3 3.490(10) 1_555 7_546
Cl2 C1 3.527(10) 1_555 7_556
Cl2 N1 3.529(7) 1_555 7_556
N2 C1 3.540(10) 1_555 7_546
N3 C10 3.510(10) 1_555 3_556
N4 C16 3.480(10) 1_555 6_546
C1 C17 3.590(10) 1_555 7_546
C6 C9 3.510(10) 1_555 3_556
C7 C9 3.460(10) 1_555 3_546
C7 C7 3.54(2) 1_555 3_556
C8 C12 3.460(10) 1_555 3_556
Pt1 Pt1 3.4765(7) 1_555 7_556
Pt1 Pt1 4.2854(7) 1_555 7_546
