#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003890.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_2003890
loop_
_publ_author_name
'Assefa, Z.'
'McBurnett, B. G.'
'Staples, R. J.'
'Fackler, Jnr, J. P.'
_publ_section_title
;
 trans-Dicyanobis(1,3,5-triaza-7-phosphaadamantane)platinum(II),
 [(TPA)₂Pt(CN)₂]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1742
_journal_page_last               1743
_journal_paper_doi               10.1107/S0108270195002915
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H24 N8 P2 Pt'
_chemical_formula_weight         561.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.08(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.194(1)
_cell_length_b                   11.741(2)
_cell_length_c                   10.630(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     891.0(3)
_diffrn_measurement_device       'Siemens R3m/E'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1353
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.149
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         '1.38 (near Pt)'
_refine_diff_density_min         -2.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    'H atoms riding with C---H = 0.96\%A'
_refine_ls_number_parameters     114
_refine_ls_number_reflns         996
_refine_ls_R_factor_obs          0.0331
_refine_ls_shift/esd_max         -0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0012Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0442
_reflns_number_observed          996
_reflns_number_total             1169
_reflns_observed_criterion       F~o~^2^>3\s(F~o~)^2^
_cod_data_source_file            fg1042.cif
_cod_data_source_block           fg1042a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0012F~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~) + 0.0012F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        890.97
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003890
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-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
Pt 0 .5000 .5000 .019(1)
P(1) .1400(2) .3266(1) .5502(2) .019(1)
N(1) .3018(10) .5526(6) .3205(7) .048(3)
N(2) .3994(8) .1641(5) .5111(5) .029(2)
N(3) .3610(8) .2065(4) .7329(5) .024(2)
N(4) .1180(8) .0986(4) .6002(5) .027(2)
C(1) .190(1) .5351(7) .3866(8) .027(2)
C(2) .319(1) .2707(6) .4562(7) .029(2)
C(3) -.0027(9) .1968(6) .5573(8) .027(2)
C(4) .2747(9) .3194(6) .7094(6) .025(2)
C(5) .4897(9) .1810(6) .6409(7) .031(2)
C(6) .254(1) .0750(6) .5117(7) .031(2)
C(7) .218(1) .1170(6) .7262(7) .029(2)
H(2A) .4159 .3263 .4534 .080
H(2B) .2620 .2568 .3710 .080
H(3A) -.0702 .1813 .4755 .080
H(3B) -.0918 .2084 .6163 .080
H(4A) .1918 .3333 .7719 .080
H(4B) .3697 .3773 .7180 .080
H(5A) .5771 .2427 .6405 .080
H(5B) .5592 .1136 .6679 .080
H(6A) .3124 .0028 .5326 .080
H(6B) .1877 .0692 .4278 .080
H(7A) .1280 .1360 .7828 .080
H(7B) .2769 .0469 .7551 .080
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_3
_geom_angle
_geom_angle_publ_flag
P(1) Pt P(1) . 3_566 180.0 yes
C(1) Pt C(1) . 3_566 180.0 yes
P(1) Pt C(1) . . 90.6(2) yes
P(1) Pt C(1) 3_566 . 89.4(2) yes
Pt P(1) C(2) . . 120.2(2) no
C(2) P(1) C(3) . . 99.1(3) no
C(2) P(1) C(4) . . 99.1(3) no
C(2) N(2) C(5) . . 111.5(5) no
C(5) N(2) C(6) . . 108.8(5) no
C(4) N(3) C(7) . . 110.9(5) no
C(3) N(4) C(6) . . 111.2(5) no
C(6) N(4) C(7) . . 109.1(5) no
P(1) C(2) N(2) . . 110.9(5) no
P(1) C(4) N(3) . . 111.1(4) no
N(2) C(6) N(4) . . 113.4(6) no
P(1) Pt C(1) . 3_566 89.4(2) no
P(1) Pt C(1) 3_566 3_566 90.6(2) no
Pt P(1) C(3) . . 120.6(2) no
Pt P(1) C(4) . . 114.7(2) no
C(3) P(1) C(4) . . 99.0(3) no
C(2) N(2) C(6) . . 111.0(5) no
C(4) N(3) C(5) . . 111.1(5) no
C(5) N(3) C(7) . . 108.7(5) no
C(3) N(4) C(7) . . 111.8(5) no
Pt C(1) N(1) . . 178.2(8) no
P(1) C(3) N(4) . . 110.3(4) no
N(2) C(5) N(3) . . 114.5(5) no
N(3) C(7) N(4) . . 114.5(6) no
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 P(1) . 2.305(2) yes
Pt P(1) 3_566 2.305(2) no
Pt C(1) . 1.975(9) yes
Pt C(1) 3_566 1.975(9) no
C(1) N(1) 3_566 1.150(10) yes
P(1) C(2) . 1.842(8) no
P(1) C(4) . 1.845(7) no
N(2) C(2) . 1.470(9) no
N(2) C(6) . 1.481(9) no
N(3) C(5) . 1.459(9) no
N(4) C(3) . 1.482(8) no
N(4) C(7) . 1.455(9) no
P(1) C(3) . 1.844(7) no
N(2) C(5) . 1.464(9) no
N(3) C(4) . 1.472(8) no
N(3) C(7) . 1.468(9) no
N(4) C(6) . 1.460(10) no
