#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009590.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_2009590
loop_
_publ_author_name
'Dryden, N. H.'
'Puddephatt, R. J.'
'Roy, S.'
'Vittal, J. J.'
_publ_section_title
;
 Two forms of cis-dimethylbis(methyl isocyanide)platinum(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              533
_journal_page_last               536
_journal_paper_doi               10.1107/S010827019301025X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C6 H12 N2 Pt'
_chemical_formula_weight         307.266
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source
'IntTabIV (non-H); Stewart, Davidson & Simpson (1965) (H)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   25.3136(15)
_cell_length_b                   6.0161(7)
_cell_length_c                   11.3754(12)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      37.81
_cell_measurement_theta_min      30.85
_cell_volume                     1732.3(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            4142
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        22.5
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    28.14
_exptl_absorpt_correction_T_max  0.154
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   'analytical (AGNOST; Cahen & Ibers, 1972)'
_exptl_crystal_colour            'colorless, transparent'
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_meas      2.39(5)
_exptl_crystal_description       'hexagonal shape with ten faces'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.868
_refine_ls_extinction_coef       0.00242(8)
_refine_ls_extinction_method     'F* = F(1-0.001\cF²/sinθ)'
_refine_ls_number_parameters     84
_refine_ls_number_reflns         937
_refine_ls_R_factor_obs          0.0239
_refine_ls_shift/esd_max         -0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.001234F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0250
_reflns_number_observed          937
_reflns_number_total             1290
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            br1043.cif
_cod_data_source_block           br1043_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.001234F^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) +
0.001234F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1732.4(3)
_cod_original_formula_sum        'C6 H12 N2 Pt1'
_cod_database_code               2009590
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt .381430(10) .43166(4) .35107(2) .04960(10)
N(1) .3282(3) .0610(10) .5009(6) .062(2)
N(2) .4957(3) .2706(9) .4040(5) .058(2)
C(1) .4130(3) .6909(12) .2549(8) .069(2)
C(2) .3080(3) .5518(15) .2997(8) .075(3)
C(3) .3475(3) .1961(12) .4460(6) .053(2)
C(4) .4530(3) .3303(12) .3862(6) .055(2)
C(5) .3061(4) -.1079(15) .5737(8) .086(3)
C(6) .5484(3) .1922(13) .4210(7) .063(2)
H(11) .38666 .77440 .22507 ?
H(13) .43332 .77530 .30195 ?
H(22) .30577 .54964 .22077 ?
H(51) .27542 -.15487 .54245 ?
H(53) .32872 -.22284 .57868 ?
H(62) .56986 .25597 .36762 ?
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
C(1) Pt C(2) 86.2(3) yes
C(1) Pt C(3) 176.3(3) yes
C(2) Pt C(3) 90.8(3) yes
C(1) Pt C(4) 89.2(3) yes
C(2) Pt C(4) 174.8(3) yes
C(3) Pt C(4) 93.9(3) yes
C(3) N(1) C(5) 177.2(9) yes
C(4) N(2) C(6) 177.4(7) yes
N(1) C(3) Pt 179.6(4) yes
N(2) C(4) Pt 178.3(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt C(1) 2.066(7) yes
Pt C(2) 2.078(8) yes
Pt C(3) 1.979(8) yes
Pt C(4) 1.953(7) yes
N(1) C(3) 1.135(9) yes
N(1) C(5) 1.426(10) yes
N(2) C(4) 1.157(9) yes
N(2) C(6) 1.429(9) yes
