#------------------------------------------------------------------------------
#$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004779.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_2004779
loop_
_publ_author_name
'Sakai, K.'
'Ishikura, A.'
'Tsubomura, T.'
'Matsumoto, K.'
_publ_section_title
;
 Two Different Crystal Forms of
 <i>cis</i>-diamminebis(pyrazole)platinum(II) Nitrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              779
_journal_page_last               783
_journal_paper_doi               10.1107/S0108270195013461
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt1 (N H3)2 (C3 H4 N2)2](N1 O3)2, C3 H4 N2'
_chemical_formula_moiety         'C6 H14 N6 Pt, C3 H4 N2, (N O3)2'
_chemical_formula_structural     '(Pt (N H3)2 (C3 H4 N2)2) (N O3)2 (C3 H4 N2)'
_chemical_formula_sum            'C9 H18 N10 O6 Pt'
_chemical_formula_weight         557.395
_chemical_name_systematic
;
cis-Diammine-bis(pyrazole)platinum(II) nitrate pyrazole
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'teXsan (modified by Ken Sakai)'
_cell_angle_alpha                90
_cell_angle_beta                 98.890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.049(2)
_cell_length_b                   7.531(3)
_cell_length_c                   12.2980(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      20.96
_cell_measurement_theta_min      15.89
_cell_volume                     919.5(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3033
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.77
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.679
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.0132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.00
_refine_ls_extinction_coef       6.00601
_refine_ls_extinction_method     'Zachariasen type II, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0383
_refine_ls_shift/esd_max         0.0190
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w = 1/\s^2^(F)'
_refine_ls_wR_factor_obs         0.0248
_reflns_number_observed          2056
_reflns_number_total             2886
_reflns_observed_criterion       I_>_3.0_sigma(I)
_[local]_cod_data_source_file    kh1060.cif
_[local]_cod_data_source_block   ptpz2
_[local]_cod_cif_authors_sg_H-M  'P 21'
_[local]_cod_cif_authors_sg_Hall 'P 2y1'
_[local]_cod_chemical_formula_sum_orig 'C9 H18 N10 O6 Pt1'
_cod_database_code               2004779
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,   -z'
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
Pt 0.0337(2) 0.0406(2) 0.0367(2) -0.0026(8) 0.00670(10) -0.0062(8)
O(1) 0.053(6) 0.064(7) 0.080(8) 0.005(6) 0.007(5) -0.003(6)
O(2) 0.053(5) 0.130(10) 0.102(8) -0.024(6) 0.023(6) -0.043(7)
O(3) 0.100(10) 0.070(10) 0.30(3) -0.010(10) -0.030(10) 0.030(10)
O(4) 0.038(5) 0.22(2) 0.084(7) -0.012(7) 0.007(5) 0.041(8)
O(5) 0.059(5) 0.10(2) 0.046(5) -0.005(5) -0.011(4) 0.010(6)
O(6) 0.089(7) 0.28(2) 0.053(6) 0.05(2) 0.026(5) 0.05(2)
N(1) 0.060(6) 0.046(7) 0.062(7) -0.007(6) 0.023(5) -0.004(6)
N(2) 0.048(4) 0.041(8) 0.046(5) 0.010(10) 0.005(4) -0.020(10)
N(3) 0.029(5) 0.053(7) 0.037(6) -0.001(5) 0.005(4) -0.007(5)
N(4) 0.053(6) 0.075(9) 0.070(8) -0.002(6) 0.000(6) -0.008(8)
N(5) 0.037(4) 0.060(10) 0.040(5) 0.000(10) 0.012(4) 0.000(10)
N(6) 0.035(4) 0.12(2) 0.046(5) 0.000(10) 0.003(4) 0.000(10)
N(7) 0.046(6) 0.075(8) 0.047(7) 0.000(6) 0.007(5) 0.000(6)
N(8) 0.059(7) 0.080(9) 0.041(7) 0.009(6) -0.001(5) 0.004(7)
N(9) 0.047(7) 0.15(3) 0.075(9) 0.000(10) 0.002(6) -0.07(2)
N(10) 0.047(6) 0.09(2) 0.053(7) -0.016(6) 0.009(5) 0.006(7)
C(1) 0.051(8) 0.090(10) 0.053(9) 0.012(7) 0.016(6) -0.012(8)
C(2) 0.056(7) 0.08(3) 0.090(10) -0.010(10) -0.003(7) -0.04(2)
C(3) 0.027(5) 0.036(7) 0.063(9) 0.002(5) -0.006(5) -0.010(7)
C(4) 0.056(6) 0.030(10) 0.047(7) -0.002(5) -0.011(5) 0.008(6)
C(5) 0.038(6) 0.130(10) 0.068(9) 0.02(2) -0.001(5) -0.03(2)
C(6) 0.026(5) 0.090(10) 0.060(7) -0.020(10) 0.003(5) 0.02(2)
C(7) 0.05(2) 0.09(2) 0.080(10) -0.010(10) 0.020(10) 0.000(10)
C(8) 0.041(7) 0.048(9) 0.120(10) -0.002(7) 0.020(9) -0.020(10)
C(9) 0.058(8) 0.070(10) 0.051(9) 0.000(8) -0.002(7) -0.017(8)
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
Pt .82899(3) .2549 .63030(3) .03689(10) Uani d .
O(1) .4252(9) .125(2) .5705(9) .066(3) Uani d .
O(2) .2121(9) .1610(10) .5437(8) .093(4) Uani d .
O(3) .344(2) .377(2) .545(2) .164(9) Uani d .
O(4) .2708(8) .677(2) .7465(7) .115(5) Uani d .
O(5) .0733(7) .710(2) .6619(6) .072(4) Uani d .
O(6) .1122(8) .739(6) .8356(7) .138(6) Uani d .
N(1) .9176(9) .0460(10) .5640(8) .054(3) Uani d .
N(2) .6885(7) .272(4) .4914(6) .045(3) Uani d .
N(3) .7433(8) .4660(10) .6894(7) .040(3) Uani d .
N(4) .6145(10) .505(2) .6908(9) .067(4) Uani d .
N(5) .9650(7) .245(5) .7677(7) .046(3) Uani d .
N(6) .9290(8) .237(5) .8676(7) .067(5) Uani d .
N(7) .6645(9) .1610(10) .9022(8) .056(3) Uani d .
N(8) .6410(10) .114(2) 1.0031(8) .061(4) Uani d .
N(9) .323(2) .237(5) .5590(10) .090(7) Uani d .
N(10) .1544(10) .706(2) .7498(9) .065(5) Uani d .
C(1) .5980(10) .670(2) .7360(10) .063(5) Uani d .
C(2) .7290(10) .731(5) .7630(10) .079(7) Uani d .
C(3) .8087(10) .605(2) .7351(10) .043(4) Uani d .
C(4) 1.0370(10) .222(2) .9455(9) .045(4) Uani d .
C(5) 1.1459(10) .254(7) .8946(10) .081(5) Uani d .
C(6) 1.1012(9) .246(5) .7822(9) .060(4) Uani d .
C(7) .524(2) .033(4) 1.002(3) .072(7) Uani d .
C(8) .4640(10) .032(2) .8910(10) .070(5) Uani d .
C(9) .5580(10) .104(2) .8360(10) .062(5) Uani d .
H(1) .9722 .0858 .5212 .0656 Uiso calc N(1)
H(2) .9625 -0.0170 .6165 .0567 Uiso calc N(1)
H(3) .8559 -0.0193 .5260 .0567 Uiso calc N(1)
H(4) .6209 .2025 .4979 .0340 Uiso calc N(2)
H(5) .6603 .3807 .4824 .0340 Uiso calc N(2)
H(6) .7246 .2391 .4346 .0656 Uiso calc N(2)
H(7) .5480 .4347 .6659 .0500 Uiso calc N(4)
H(8) .5171 .7275 .7467 .0878 Uiso calc C(1)
H(9) .7558 .8424 .7957 .1018 Uiso calc C(2)
H(10) .9042 .6142 .7467 .0811 Uiso calc C(3)
H(11) .8463 .2418 .8804 .0851 Uiso calc N(6)
H(12) 1.0380 .1934 1.0209 .0578 Uiso calc C(4)
H(13) 1.2352 .2778 .9294 .0710 Uiso calc C(5)
H(14) 1.1560 .2421 .7259 .0558 Uiso calc C(6)
H(15) .6968 .1361 1.0631 .0717 Uiso calc N(8)
H(16) .4885 -0.0151 1.0628 .0861 Uiso calc C(7)
H(17) .3765 -0.0091 .8605 .0757 Uiso calc C(8)
H(18) .5485 .1120 .7584 .0742 Uiso calc C(9)
loop_
_atom_type_symbol
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C 'International Tables for X-ray Crystallography (1974, Vol. IV)' .003 .002
H 'International Tables for X-ray Crystallography (1974, Vol. IV)' .000 .000
N 'International Tables for X-ray Crystallography (1974, Vol. IV)' .006 .003
Pt 'International Tables for X-ray Crystallography (1974, Vol. IV)' -01.703
8.390
O 'International Tables for X-ray Crystallography (1974, Vol. IV)' .011 .006
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 1 1
-2 2 2
-1 1 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Pt N(2) 90.1(8) yes
N(1) Pt N(3) 177.4(4) yes
N(1) Pt N(5) 91.4(9) yes
N(2) Pt N(3) 88.5(7) yes
N(2) Pt N(5) 178.0(10) yes
N(3) Pt N(5) 90.0(10) yes
N(4) N(3) C(3) 104.0(9) yes
N(3) N(4) C(1) 112.0(10) yes
N(6) N(5) C(6) 107.0(8) yes
N(5) N(6) C(4) 110.9(8) yes
N(8) N(7) C(9) 104.2(10) yes
N(7) N(8) C(7) 112.0(10) yes
N(4) C(1) C(2) 103.0(10) yes
C(1) C(2) C(3) 106(2) yes
N(3) C(3) C(2) 113.0(10) yes
N(6) C(4) C(5) 105.0(10) yes
C(4) C(5) C(6) 106.0(10) yes
N(5) C(6) C(5) 107.3(9) yes
N(8) C(7) C(8) 105(2) yes
C(7) C(8) C(9) 104.0(10) yes
N(7) C(9) C(8) 113.0(10) yes
Pt N(3) N(4) 131.0(8) no
Pt N(3) C(3) 125.0(7) no
Pt N(5) N(6) 122.1(6) no
Pt N(5) C(6) 131.0(7) no
O(1) N(9) O(2) 112(2) no
O(1) N(9) O(3) 118(2) no
O(2) N(9) O(3) 127(3) no
O(4) N(10) O(5) 119.0(10) no
O(4) N(10) O(6) 122.0(10) no
O(5) N(10) O(6) 118.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt N(1) 2.040(10) yes
Pt N(2) 2.045(7) yes
Pt N(3) 1.997(9) yes
Pt N(5) 2.004(8) yes
N(3) N(4) 1.330(10) yes
N(3) C(3) 1.320(10) yes
N(4) C(1) 1.38(2) yes
N(5) N(6) 1.340(10) yes
N(5) C(6) 1.350(10) yes
N(6) C(4) 1.340(10) yes
N(7) N(8) 1.340(10) yes
N(7) C(9) 1.310(10) yes
N(8) C(7) 1.32(2) yes
C(1) C(2) 1.38(2) yes
C(2) C(3) 1.32(3) yes
C(4) C(5) 1.36(2) yes
C(5) C(6) 1.390(10) yes
C(7) C(8) 1.41(4) yes
C(8) C(9) 1.36(2) yes
O(1) N(9) 1.32(3) no
O(2) N(9) 1.24(2) no
O(3) N(9) 1.09(4) no
O(4) N(10) 1.200(10) no
O(5) N(10) 1.250(10) no
O(6) N(10) 1.220(10) no
N(1) H(1) 0.8700 no
N(1) H(2) 0.8700 no
N(1) H(3) 0.8700 no
N(2) H(4) 0.8698 no
N(2) H(5) 0.8703 no
N(2) H(6) 0.8699 no
N(4) H(7) 0.8700 no
N(6) H(11) 0.8700 no
N(8) H(15) 0.8700 no
C(1) H(8) 0.9500 no
C(2) H(9) 0.9499 no
C(3) H(10) 0.9500 no
C(4) H(12) 0.9500 no
C(5) H(13) 0.9500 no
C(6) H(14) 0.9500 no
C(7) H(16) 0.9499 no
C(8) H(17) 0.9500 no
C(9) H(18) 0.9500 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) N(2) 2.95(3) 2_646 yes
O(3) N(2) 3.01(4) 2_656 yes
O(3) N(1) 3.03(2) 2_656 yes
O(4) N(2) 3.100(10) 2_656 yes
O(5) N(1) 3.060(10) 2_656 yes
O(5) N(1) 3.12(2) 1_465 yes
O(6) N(8) 3.07(2) 2_657 yes
N(6) N(7) 2.820(10) . yes
O(1) N(2) 3.16(2) . no
O(1) N(4) 3.30(2) 2_646 no
O(2) N(1) 3.130(10) 1_455 no
O(2) N(2) 3.15(3) 2_646 no
O(2) N(3) 3.310(10) 2_646 no
O(2) N(1) 3.370(10) 2_656 no
O(3) N(4) 3.17(2) . no
O(4) N(8) 3.110(10) 2_657 no
O(5) N(2) 3.300(10) 2_656 no