#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/54/2215452.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_2215452
loop_
_publ_author_name
'Ming-Jin, Xie '
'Xi-Zhu Chen'
'Wei-Ping Liu'
'Shu-Qian Hou'
'Qing-Shong Ye'
_publ_section_title
;
 cis-(Cyclobutane-1,1-dicarboxylato)bis(2-methylpyridine)platinum(II)
;
_journal_coeditor_code           DN2231
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2589
_journal_page_last               m2589
_journal_paper_doi               10.1107/S1600536807045771
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt (C6 H6 O4) (C6 H7 N)2]'
_chemical_formula_moiety         'C18 H20 N2 O4 Pt'
_chemical_formula_sum            'C18 H20 N2 O4 Pt'
_chemical_formula_weight         523.45
_chemical_name_systematic
;
cis-(Cyclobutane-1,1-dicarboxylato)bis(2-methylpyridine)platinum(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7339(7)
_cell_length_b                   14.5313(8)
_cell_length_c                   9.7716(6)
_cell_measurement_reflns_used    2278
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.51
_cell_volume                     1808.14(18)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14744
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    7.785
_exptl_absorpt_correction_T_max  0.4552
_exptl_absorpt_correction_T_min  0.2367
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(APEX2; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.658
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0270P)²+0.1067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0436
_reflns_number_gt                2031
_reflns_number_total             2278
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2231.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2ac2n
_cod_database_code               2215452
_cod_database_fobs_code          2215452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.615174(10) 0.7500 0.091373(11) 0.02943(6) Uani d S 1 . .
N N1 0.66661(15) 0.64874(13) -0.03283(19) 0.0326(4) Uani d . 1 . .
O O1 0.56091(14) 0.65080(11) 0.21436(17) 0.0401(4) Uani d . 1 . .
O O2 0.50259(19) 0.60774(15) 0.41509(18) 0.0605(6) Uani d . 1 . .
C C1 0.76953(19) 0.62816(18) -0.0318(3) 0.0401(6) Uani d . 1 . .
H H1 0.8138 0.6634 0.0227 0.048 Uiso calc R 1 . .
C C2 0.8127(3) 0.5579(2) -0.1070(3) 0.0484(7) Uani d . 1 . .
H H2 0.8839 0.5442 -0.1011 0.058 Uiso calc R 1 . .
C C3 0.7478(2) 0.50885(18) -0.1906(3) 0.0547(8) Uani d . 1 . .
H H3 0.7752 0.4629 -0.2464 0.066 Uiso calc R 1 . .
C C4 0.6415(2) 0.5272(2) -0.1925(3) 0.0524(7) Uani d . 1 . .
H H4 0.5971 0.4929 -0.2483 0.063 Uiso calc R 1 . .
C C5 0.6010(2) 0.5970(2) -0.1110(3) 0.0401(6) Uani d . 1 . .
C C6 0.4857(2) 0.6157(2) -0.1055(3) 0.0571(8) Uani d . 1 . .
H H6A 0.4658 0.6300 -0.0132 0.086 Uiso calc R 1 . .
H H6B 0.4480 0.5624 -0.1360 0.086 Uiso calc R 1 . .
H H6C 0.4694 0.6669 -0.1639 0.086 Uiso calc R 1 . .
C C7 0.54870(18) 0.66383(16) 0.3446(3) 0.0377(5) Uani d . 1 . .
C C8 0.5967(3) 0.7500 0.4092(3) 0.0397(9) Uani d S 1 . .
C C9 0.5995(4) 0.7500 0.5655(4) 0.0626(14) Uani d SD 1 . .
H H9A 0.5886 0.8102 0.6059 0.075 Uiso calc PR 0.50 A .
H H9B 0.5538 0.7045 0.6070 0.075 Uiso calc PR 0.50 . .
C C11 0.7208(4) 0.7500 0.4086(4) 0.0517(11) Uani d SD 1 . .
H H11A 0.7519 0.7040 0.3492 0.062 Uiso calc PR 0.50 A .
H H11B 0.7520 0.8101 0.3941 0.062 Uiso calc PR 0.50 . .
C C10 0.7137(6) 0.7211(7) 0.5593(7) 0.097(5) Uani d PD 0.50 A -1
H H10A 0.7242 0.6557 0.5735 0.117 Uiso calc PR 0.50 A -1
H H10B 0.7589 0.7567 0.6191 0.117 Uiso calc PR 0.50 A -1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Pt1 O1 7_575 . 92.24(9)
O1 Pt1 N1 7_575 . 178.71(7)
O1 Pt1 N1 . . 87.02(8)
O1 Pt1 N1 7_575 7_575 87.02(8)
O1 Pt1 N1 . 7_575 178.71(7)
N1 Pt1 N1 . 7_575 93.71(11)
C1 N1 C5 . . 118.7(2)
C1 N1 Pt1 . . 118.33(16)
C5 N1 Pt1 . . 122.83(17)
C7 O1 Pt1 . . 121.76(15)
N1 C1 C2 . . 123.5(3)
N1 C1 H1 . . 118.2
C2 C1 H1 . . 118.2
C3 C2 C1 . . 117.8(3)
C3 C2 H2 . . 121.1
C1 C2 H2 . . 121.1
C2 C3 C4 . . 120.2(3)
C2 C3 H3 . . 119.9
C4 C3 H3 . . 119.9
C3 C4 C5 . . 119.8(3)
C3 C4 H4 . . 120.1
C5 C4 H4 . . 120.1
N1 C5 C4 . . 119.9(3)
N1 C5 C6 . . 118.9(2)
C4 C5 C6 . . 121.3(3)
C5 C6 H6A . . 109.5
C5 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C5 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
O2 C7 O1 . . 121.0(2)
O2 C7 C8 . . 120.4(2)
O1 C7 C8 . . 118.5(2)
C9 C8 C7 . . 114.97(19)
C9 C8 C7 . 7_575 114.97(19)
C7 C8 C7 . 7_575 109.8(3)
C9 C8 C11 . . 88.9(3)
C7 C8 C11 . . 113.47(19)
C7 C8 C11 7_575 . 113.47(19)
C10 C9 C10 7_575 . 32.2(8)
C10 C9 C8 7_575 . 89.0(4)
C10 C9 C8 . . 89.0(4)
C10 C9 H9A 7_575 . 84.5
C10 C9 H9A . . 113.8
C8 C9 H9A . . 113.8
C10 C9 H9B 7_575 . 141.4
C10 C9 H9B . . 113.8
C8 C9 H9B . . 113.8
H9A C9 H9B . . 111.0
C10 C11 C10 7_575 . 31.8(8)
C10 C11 C8 7_575 . 86.4(4)
C10 C11 C8 . . 86.4(4)
C10 C11 H11A 7_575 . 142.0
C10 C11 H11A . . 114.2
C8 C11 H11A . . 114.2
C10 C11 H11B 7_575 . 85.3
C10 C11 H11B . . 114.2
C8 C11 H11B . . 114.2
H11A C11 H11B . . 111.4
C9 C10 C11 . . 91.1(4)
C9 C10 H10A . . 113.4
C11 C10 H10A . . 113.4
C9 C10 H10B . . 113.4
C11 C10 H10B . . 113.4
H10A C10 H10B . . 110.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pt1 O1 7_575 1.9999(15)
Pt1 O1 . 1.9999(15)
Pt1 N1 . 2.0167(19)
Pt1 N1 7_575 2.0167(19)
N1 C1 . 1.344(3)
N1 C5 . 1.359(3)
O1 C7 . 1.296(3)
O2 C7 . 1.218(3)
C1 C2 . 1.373(4)
C1 H1 . 0.9300
C2 C3 . 1.363(4)
C2 H2 . 0.9300
C3 C4 . 1.380(4)
C3 H3 . 0.9300
C4 C5 . 1.389(4)
C4 H4 . 0.9300
C5 C6 . 1.493(4)
C6 H6A . 0.9600
C6 H6B . 0.9600
C6 H6C . 0.9600
C7 C8 . 1.530(3)
C8 C9 . 1.528(5)
C8 C7 7_575 1.530(3)
C8 C11 . 1.580(6)
C9 C10 7_575 1.514(8)
C9 C10 . 1.514(8)
C9 H9A . 0.9700
C9 H9B . 0.9700
C11 C10 7_575 1.533(7)
C11 C10 . 1.533(7)
C11 H11A . 0.9700
C11 H11B . 0.9700
C10 H10A . 0.9700
C10 H10B . 0.9700
