#------------------------------------------------------------------------------
#$Date: 2016-10-14 13:37:28 +0200 (Fri 14 de Oct de 2016) $
#$Revision: 187340 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001542.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_2001542
loop_
_publ_author_name
'Viossat, B.'
'Khodadad, P.'
'Rodier, N.'
_publ_section_title
;
 Diamminechloro(5-oxoprolinato)platine(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1370
_journal_page_last               1372
_journal_paper_doi               10.1107/S0108270193000046
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C5 H11 Cl N3 O3 Pt'
_chemical_formula_weight         391.7
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.975(2)
_cell_length_b                   7.482(3)
_cell_length_c                   19.122(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      16.51
_cell_measurement_theta_min      6.93
_cell_volume                     997.9(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1413
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        ' -1.9%; correction de d\'ecroissance'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.5
_exptl_absorpt_correction_T_max  0.467
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   'analytical, integration'
_exptl_crystal_colour            Incolore
_exptl_crystal_density_diffrn    2.61
_exptl_crystal_density_meas      2.54(3)
_exptl_crystal_description       Parall\'el\'epip\'edique
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.9
_refine_diff_density_min         -1.1
_refine_ls_extinction_coef       'g = 4.2(2) x 10^-7^'
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1185
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          1185
_reflns_number_total             1413
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            du1027.cif
_cod_data_source_block           du1027_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        998.0(10)
_cod_database_code               2001542
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Pt .74864(6) .94559(4) .206490(10) 0
Cl 1.0515(4) .9168(6) .1616(2) 0
N(1) .6360(10) .9276(9) .1109(4) 0
C(2) .5290(10) .8010(10) .0862(5) 0
C(3) .4550(10) .847(2) .0138(5) 0
C(4) .572(2) 1.0040(10) -.0087(5) 0
C(5) .6580(10) 1.0760(10) .0606(5) 0
O(6) .4850(10) .6611(9) .1192(4) 0
C(7) .5460(10) 1.2400(10) .0858(5) 0
O(8) .4210(10) 1.2360(10) .1284(4) 0
O(9) .6080(10) 1.3880(10) .0569(5) 0
N(10) .4760(10) .9740(10) .2445(4) 3
N(11) .864(4) .965(2) .3042(4) 3
H(3) .321 .877 .015 0
H(3') .471 .750 -.018 0
H(4) .490 1.093 -.030 0
H(4') .666 .970 -.041 0
H(5) .789 1.111 .054 0
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
Cl Pt N(1) 90.7(2) yes
Cl Pt N(10) 178.7(3) yes
Cl Pt N(11) 89.3(3) yes
N(1) Pt N(10) 88.1(3) yes
N(1) Pt N(11) 179.7(4) yes
N(10) Pt N(11) 91.9(3) yes
Pt N(1) C(2) 127.7(6) yes
Pt N(1) C(5) 120.4(6) yes
C(2) N(1) C(5) 111.8(8) yes
N(1) C(2) C(3) 111.3(8) yes
N(1) C(2) O(6) 124.3(8) yes
C(3) C(2) O(6) 124.3(8) yes
C(2) C(3) C(4) 104.8(8) yes
C(3) C(4) C(5) 103.9(8) yes
N(1) C(5) C(4) 104.7(7) yes
N(1) C(5) C(7) 110.1(8) yes
C(4) C(5) C(7) 110.3(8) yes
C(5) C(7) O(8) 124.9(9) yes
C(5) C(7) O(9) 112.0(8) yes
O(8) C(7) O(9) 123.0(9) 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
Pt Cl . 2.291(3) yes
Pt N(1) . 1.992(7) yes
Pt N(10) . 2.046(8) yes
Pt N(11) . 2.039(9) yes
N(1) C(2) . 1.300(10) yes
N(1) C(5) . 1.480(10) yes
C(2) C(3) . 1.520(10) yes
C(2) O(6) . 1.260(10) yes
C(3) C(4) . 1.49(2) yes
C(4) C(5) . 1.550(10) yes
C(5) C(7) . 1.530(10) yes
C(7) O(8) . 1.190(10) yes
C(7) O(9) . 1.310(10) yes
O(9) O(6) 1_565 2.520(10) yes
N(10) Cl 1_455 3.386(9) yes
N(10) O(6) 3_655 2.970(10) yes
N(10) O(8) 3_645 3.100(10) yes
N(11) O(8) 3_645 2.920(10) yes
