#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:42:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179803 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/99/7009915.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009915
loop_
_publ_author_name
'Brammer, Lee'
'Rivas, Juan C. Mareque'
'Atencio, Reinaldo'
'Fang, Shiyue'
'Pigge, F. Christopher'
_publ_section_title
;
 Combining hydrogen bonds with coordination chemistry or organometallic
 π-arene chemistry: strategies for inorganic crystal
 engineering †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3855
_journal_paper_doi               10.1039/b004395h
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_sum            'C24 H24 Cl2 N8 O4 Pt'
_chemical_formula_weight         754.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                85.985(1)
_cell_angle_beta                 89.699(1)
_cell_angle_gamma                70.680(1)
_cell_formula_units_Z            1
_cell_length_a                   8.1500(1)
_cell_length_b                   8.7935(1)
_cell_length_c                   10.0075(1)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    213(5)
_cell_measurement_theta_max      29.80
_cell_measurement_theta_min      2.04
_cell_volume                     675.035(14)
_computing_cell_refinement       'SMART (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SMART (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXTL (Siemens, 1994)'
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14500
_diffrn_reflns_theta_max         29.80
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    5.442
_exptl_absorpt_correction_T_max  0.6947
_exptl_absorpt_correction_T_min  0.5092
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
Absorption correction was based upon symmetry equivalentand repeated 
intensity measurements using the program SADABS (Sheldrick, 1995) 
which is based upon the method of Blessing (Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.449
_refine_diff_density_min         -2.309
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.979
_refine_ls_goodness_of_fit_obs   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_restrained_S_obs      0.965
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_obs          0.0390
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0833
_refine_ls_wR_factor_obs         0.0796
_reflns_number_observed          3342
_reflns_number_total             3550
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004395h.txt
_cod_data_source_block           lee598sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0500P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        675.05(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.0000 0.0000 0.0000 0.02213(9) Uani 1 d S .
Cl1 Cl 0.46431(14) -0.1989(2) 0.09957(13) 0.0344(3) Uani 1 d . .
N1 N 0.0398(4) 0.0791(4) -0.1886(4) 0.0207(7) Uani 1 d . .
C2 C -0.0955(5) 0.1265(5) -0.2752(4) 0.0231(9) Uani 1 d . .
H2 H -0.2025(5) 0.1183(5) -0.2466(4) 0.028 Uiso 1 calc R .
C3 C -0.0839(6) 0.1871(5) -0.4054(5) 0.0255(9) Uani 1 d . .
C4 C 0.0772(6) 0.1926(6) -0.4477(5) 0.0322(10) Uani 1 d . .
H4 H 0.0912(6) 0.2297(6) -0.5360(5) 0.039 Uiso 1 calc R .
C5 C 0.2169(6) 0.1424(6) -0.3578(5) 0.0338(11) Uani 1 d . .
H5 H 0.3261(6) 0.1465(6) -0.3845(5) 0.041 Uiso 1 calc R .
C6 C 0.1947(6) 0.0863(5) -0.2288(5) 0.0265(9) Uani 1 d . .
H6 H 0.2897(6) 0.0526(5) -0.1682(5) 0.032 Uiso 1 calc R .
C7 C -0.2388(6) 0.2440(6) -0.4993(5) 0.0294(10) Uani 1 d . .
O1 O -0.2168(5) 0.2519(5) -0.6205(4) 0.0435(9) Uani 1 d . .
N2 N -0.3943(6) 0.2799(6) -0.4432(5) 0.0363(10) Uani 1 d . .
H2N H -0.4767(85) 0.3121(74) -0.4951(65) 0.044 Uiso 1 d . .
H1N H -0.4036(82) 0.2767(73) -0.3562(68) 0.044 Uiso 1 d . .
N11 N 0.0110(4) 0.2063(4) 0.0705(4) 0.0197(7) Uani 1 d . .
C12 C 0.1601(5) 0.2110(5) 0.1267(4) 0.0227(8) Uani 1 d . .
H12 H 0.2633(5) 0.1233(5) 0.1204(4) 0.027 Uiso 1 calc R .
C13 C 0.1626(5) 0.3428(5) 0.1932(4) 0.0223(8) Uani 1 d . .
C14 C 0.0102(6) 0.4719(5) 0.2015(5) 0.0276(9) Uani 1 d . .
H14 H 0.0086(6) 0.5604(5) 0.2496(5) 0.033 Uiso 1 calc R .
C15 C -0.1399(6) 0.4699(5) 0.1385(5) 0.0268(9) Uani 1 d . .
H15 H -0.2430(6) 0.5587(5) 0.1400(5) 0.032 Uiso 1 calc R .
C16 C -0.1355(5) 0.3352(5) 0.0735(4) 0.0243(9) Uani 1 d . .
H16 H -0.2370(5) 0.3333(5) 0.0305(4) 0.029 Uiso 1 calc R .
C17 C 0.3231(6) 0.3421(5) 0.2679(5) 0.0259(9) Uani 1 d . .
O11 O 0.3040(5) 0.3972(5) 0.3794(4) 0.0384(8) Uani 1 d . .
N12 N 0.4745(6) 0.2806(6) 0.2108(5) 0.0371(10) Uani 1 d . .
H3N H 0.4797(83) 0.2638(74) 0.1324(67) 0.045 Uiso 1 d . .
H4N H 0.5669(85) 0.2830(72) 0.2515(63) 0.045 Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Pt1 N11 180.0 . 2 ?
N11 Pt1 N1 89.58(14) . 2 ?
N11 Pt1 N1 90.42(14) 2 2 ?
N11 Pt1 N1 90.42(14) . . ?
N11 Pt1 N1 89.58(14) 2 . ?
N1 Pt1 N1 180.0 2 . ?
C6 N1 C2 119.4(4) . . ?
C6 N1 Pt1 122.7(3) . . ?
C2 N1 Pt1 117.9(3) . . ?
N1 C2 C3 122.6(4) . . ?
C2 C3 C4 117.9(4) . . ?
C2 C3 C7 121.6(4) . . ?
C4 C3 C7 120.4(4) . . ?
C5 C4 C3 119.1(5) . . ?
C4 C5 C6 119.7(4) . . ?
N1 C6 C5 121.2(4) . . ?
O1 C7 N2 123.9(5) . . ?
O1 C7 C3 119.6(4) . . ?
N2 C7 C3 116.4(4) . . ?
C16 N11 C12 119.7(4) . . ?
C16 N11 Pt1 119.5(3) . . ?
C12 N11 Pt1 120.5(3) . . ?
N11 C12 C13 121.0(4) . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 C17 121.3(4) . . ?
C14 C13 C17 119.3(4) . . ?
C15 C14 C13 119.7(4) . . ?
C16 C15 C14 118.9(4) . . ?
N11 C16 C15 121.5(4) . . ?
O11 C17 N12 124.4(4) . . ?
O11 C17 C13 117.8(4) . . ?
N12 C17 C13 117.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N11 2.021(3) . ?
Pt1 N11 2.021(3) 2 ?
Pt1 N1 2.027(4) 2 ?
Pt1 N1 2.027(4) . ?
N1 C6 1.343(5) . ?
N1 C2 1.341(5) . ?
C2 C3 1.387(6) . ?
C3 C4 1.393(6) . ?
C3 C7 1.502(6) . ?
C4 C5 1.386(7) . ?
C5 C6 1.382(7) . ?
C7 O1 1.225(6) . ?
C7 N2 1.332(7) . ?
N11 C16 1.350(5) . ?
N11 C12 1.356(5) . ?
C12 C13 1.382(6) . ?
C13 C14 1.384(6) . ?
C13 C17 1.508(6) . ?
C14 C15 1.385(6) . ?
C15 C16 1.381(6) . ?
C17 O11 1.235(6) . ?
C17 N12 1.318(6) . ?
