#------------------------------------------------------------------------------
#$Date: 2016-10-14 13:37:28 +0200 (vie 14 de oct de 2016) $
#$Revision: 187340 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001133.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_2001133
loop_
_publ_author_name
'Balde, L.'
'Khodadad, P.'
'Rodier, N.'
'Julien, R.'
_publ_section_title
;
 Chlorure de triamminetrichloroplatine(IV) chlorure d'ammonium
 monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2064
_journal_page_last               2065
_journal_paper_doi               10.1107/S0108270193005165
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Cl5 H15 N4 O Pt'
_chemical_formula_weight         459.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 103.72(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.485(3)
_cell_length_b                   6.549(2)
_cell_length_c                   15.774(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.47
_cell_measurement_theta_min      10.03
_cell_volume                     1152.6(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1612
_diffrn_reflns_theta_max         27.0
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.44
_exptl_absorpt_correction_T_max  1.62
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Jaune tr\`es p\^ale'
_exptl_crystal_density_diffrn    2.648
_exptl_crystal_density_meas      2.60
_exptl_crystal_description       Plaquette
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.9(4)
_refine_diff_density_min         -1.5(4)
_refine_ls_goodness_of_fit_obs   1.87
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1179
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          1179
_reflns_number_total             1612
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1046.cif
_cod_data_source_block           pa1046_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'empirique' was replaced
with 'empirical' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=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        1153.0(10)
_cod_original_formula_sum        'H15 Cl5 N4 O Pt'
_cod_database_code               2001133
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Pt .69659(6) .17710(10) .89639(5) 0
Cl(1) .5333(4) -.0342(8) .8509(3) 0
Cl(2) .7263(4) .1832(8) .7566(3) 0
Cl(3) .8606(4) .3874(8) .9459(3) 0
Cl(4) .6530(4) .6637(8) 1.0586(3) 0
Cl(5) .9362(4) .4607(8) .6352(3) 0
O .7500(10) .677(2) .7630(10) 2
N(1) .5810(10) .418(3) .8690(10) 3
N(2) .6700(10) .170(3) 1.0203(9) 3
N(3) .8100(10) -.065(3) .9230(10) 3
N(4) .9270(10) -.036(2) .6630(10) 4
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(1) Pt Cl(2) 90.4(2) yes
Cl(1) Pt Cl(3) 178.5(2) yes
Cl(1) Pt N(1) 87.6(5) yes
Cl(1) Pt N(2) 89.5(4) yes
Cl(1) Pt N(3) 91.8(5) yes
Cl(2) Pt Cl(3) 91.1(2) yes
Cl(2) Pt N(1) 91.1(5) yes
Cl(2) Pt N(2) 179.7(8) yes
Cl(2) Pt N(3) 88.7(5) yes
Cl(3) Pt N(1) 92.8(5) yes
Cl(3) Pt N(2) 89.0(4) yes
Cl(3) Pt N(3) 87.9(4) yes
N(1) Pt N(2) 89.2(6) yes
N(1) Pt N(3) 179.3(5) yes
N(2) Pt N(3) 91.1(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt Cl(1) 2.304(5) yes
Pt Cl(2) 2.311(5) yes
Pt Cl(3) 2.315(4) yes
Pt N(1) 2.04(2) yes
Pt N(2) 2.05(2) yes
Pt N(3) 2.03(2) yes
O Cl(2) 3.250(10) yes
O Cl(2) 3.320(10) yes
O Cl(4) 3.31(2) yes
N(1) Cl(4) 3.33(2) yes
N(1) Cl(4) 3.21(2) yes
N(2) Cl(4) 3.39(2) yes
N(2) Cl(4) 3.30(2) yes
N(2) Cl(5) 3.270(10) yes
N(3) Cl(5) 3.26(2) yes
N(3) Cl(5) 3.39(2) yes
N(3) O 2.98(2) yes
N(4) Cl(2) 3.34(2) yes
N4 Cl(3) 3.34(2) yes
N(4) Cl(4) 3.300(10) yes
N(4) Cl(5) 3.33(2) yes
N(4) Cl(5) 3.29(2) yes
N(4) Cl(5) 3.19(2) yes
