#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/24/4322495.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_4322495
loop_
_publ_author_name
'Malcolm J. Arendse'
'Gordon K. Anderson'
'Nigam P. Rath'
_publ_section_title
;
 Synthesis and Characterization of Platinum(II) Complexes of l-Ascorbic
 Acid. Crystal Structure of Ascorbato-C2,O5-ethylenediamineplatinum(II)
 Dihydrate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5864
_journal_page_last               5869
_journal_paper_doi               10.1021/ic990152z
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C26 H24 N2 O6 P2 Pt'
_chemical_formula_weight         717.50
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.506(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4971(1)
_cell_length_b                   15.5281(2)
_cell_length_c                   16.3930(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.0
_cell_volume                     2618.36(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.10
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25459
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    5.525
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   'empirical, sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0148P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                4304
_reflns_number_total             5137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990152z.cif
_cod_data_source_block           a10998s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4322495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 1.23803(3) 0.338727(17) 0.24406(3) 0.02642(8) Uani 1 1 d . . .
P1 P 1.17177(19) 0.26002(13) 0.13088(13) 0.0260(5) Uani 1 1 d . . .
P2 P 1.0888(2) 0.26857(14) 0.29683(13) 0.0289(5) Uani 1 1 d . . .
O1 O 1.3891(5) 0.3923(4) 0.1920(4) 0.0350(14) Uani 1 1 d . . .
O2 O 1.2750(6) 0.5094(4) 0.1732(4) 0.0608(19) Uani 1 1 d . . .
O3 O 1.4606(7) 0.5010(4) 0.1362(4) 0.0606(19) Uani 1 1 d . . .
O4 O 1.3048(6) 0.4217(4) 0.3455(3) 0.0388(15) Uani 1 1 d . . .
O5 O 1.4715(7) 0.4505(6) 0.4393(6) 0.100(3) Uani 1 1 d . . .
O6 O 1.4514(6) 0.3259(4) 0.3872(4) 0.0572(19) Uani 1 1 d . . .
N1 N 1.3731(7) 0.4690(5) 0.1669(5) 0.0397(18) Uani 1 1 d . . .
N2 N 1.4114(7) 0.3973(5) 0.3916(5) 0.044(2) Uani 1 1 d . . .
C1 C 1.1387(7) 0.3217(5) 0.0355(5) 0.0252(18) Uani 1 1 d . . .
C2 C 1.0122(9) 0.3410(6) -0.0063(5) 0.041(2) Uani 1 1 d . . .
H2 H 0.9401 0.3195 0.0131 0.050 Uiso 1 1 calc R . .
C3 C 0.9952(10) 0.3923(6) -0.0768(6) 0.052(3) Uani 1 1 d . . .
H3 H 0.9106 0.4052 -0.1055 0.062 Uiso 1 1 calc R . .
C4 C 1.0986(11) 0.4242(6) -0.1052(6) 0.055(3) Uani 1 1 d . . .
H4 H 1.0848 0.4599 -0.1525 0.066 Uiso 1 1 calc R . .
C5 C 1.2242(10) 0.4047(7) -0.0651(6) 0.052(3) Uani 1 1 d . . .
H5 H 1.2953 0.4270 -0.0852 0.062 Uiso 1 1 calc R . .
C6 C 1.2451(10) 0.3521(6) 0.0047(6) 0.041(2) Uani 1 1 d . . .
H6 H 1.3301 0.3370 0.0311 0.050 Uiso 1 1 calc R . .
C7 C 1.2911(8) 0.1796(5) 0.1164(5) 0.0294(19) Uani 1 1 d . . .
C8 C 1.2660(10) 0.1273(6) 0.0475(6) 0.044(2) Uani 1 1 d . . .
H8 H 1.1875 0.1322 0.0085 0.053 Uiso 1 1 calc R . .
C9 C 1.3594(10) 0.0665(6) 0.0365(6) 0.048(3) Uani 1 1 d . . .
H9 H 1.3428 0.0297 -0.0099 0.058 Uiso 1 1 calc R . .
C10 C 1.4743(9) 0.0600(6) 0.0924(6) 0.045(2) Uani 1 1 d . . .
H10 H 1.5366 0.0194 0.0835 0.054 Uiso 1 1 calc R . .
C11 C 1.4997(8) 0.1116(6) 0.1608(6) 0.042(2) Uani 1 1 d . . .
H11 H 1.5790 0.1062 0.1990 0.050 Uiso 1 1 calc R . .
C12 C 1.4083(7) 0.1727(5) 0.1745(5) 0.032(2) Uani 1 1 d . . .
H12 H 1.4251 0.2084 0.2217 0.038 Uiso 1 1 calc R . .
C13 C 1.0264(7) 0.2011(5) 0.1419(5) 0.032(2) Uani 1 1 d . . .
H13A H 0.9496 0.2380 0.1267 0.038 Uiso 1 1 calc R . .
H13B H 1.0149 0.1506 0.1053 0.038 Uiso 1 1 calc R . .
C14 C 1.0438(8) 0.1733(5) 0.2325(5) 0.032(2) Uani 1 1 d . . .
H14A H 1.1120 0.1295 0.2453 0.039 Uiso 1 1 calc R . .
H14B H 0.9626 0.1489 0.2432 0.039 Uiso 1 1 calc R . .
C15 C 0.9387(7) 0.3288(5) 0.2905(5) 0.0278(18) Uani 1 1 d . . .
C16 C 0.8412(8) 0.2940(7) 0.3272(6) 0.050(3) Uani 1 1 d . . .
H16 H 0.8539 0.2413 0.3559 0.060 Uiso 1 1 calc R . .
C17 C 0.7232(8) 0.3394(8) 0.3202(6) 0.060(3) Uani 1 1 d . . .
H17 H 0.6558 0.3163 0.3435 0.072 Uiso 1 1 calc R . .
C18 C 0.7060(9) 0.4173(7) 0.2796(7) 0.046(3) Uani 1 1 d . . .
H18 H 0.6270 0.4470 0.2754 0.055 Uiso 1 1 calc R . .
C19 C 0.8027(10) 0.4518(7) 0.2451(7) 0.051(3) Uani 1 1 d . . .
H19 H 0.7910 0.5061 0.2194 0.061 Uiso 1 1 calc R . .
C20 C 0.9185(8) 0.4071(6) 0.2480(6) 0.038(2) Uani 1 1 d . . .
H20 H 0.9828 0.4295 0.2214 0.046 Uiso 1 1 calc R . .
C21 C 1.1299(7) 0.2361(6) 0.4051(5) 0.033(2) Uani 1 1 d . . .
C22 C 1.1667(8) 0.2999(7) 0.4650(5) 0.042(2) Uani 1 1 d . . .
H22 H 1.1775 0.3570 0.4487 0.050 Uiso 1 1 calc R . .
C23 C 1.1873(8) 0.2787(8) 0.5492(6) 0.049(3) Uani 1 1 d . . .
H23 H 1.2153 0.3211 0.5897 0.059 Uiso 1 1 calc R . .
C24 C 1.1672(10) 0.1976(9) 0.5724(6) 0.064(3) Uani 1 1 d . . .
H24 H 1.1783 0.1846 0.6293 0.076 Uiso 1 1 calc R . .
C25 C 1.1305(10) 0.1324(8) 0.5144(7) 0.061(3) Uani 1 1 d . . .
H25 H 1.1178 0.0759 0.5318 0.073 Uiso 1 1 calc R . .
C26 C 1.1131(10) 0.1520(7) 0.4316(6) 0.047(2) Uani 1 1 d . . .
H26 H 1.0895 0.1082 0.3918 0.056 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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
O4 Pt O1 85.4(2) . . ?
O4 Pt P1 175.34(18) . . ?
O1 Pt P1 90.82(17) . . ?
O4 Pt P2 98.15(17) . . ?
O1 Pt P2 173.75(17) . . ?
P1 Pt P2 85.85(8) . . ?
C1 P1 C13 109.4(4) . . ?
C1 P1 C7 105.6(4) . . ?
C13 P1 C7 106.3(4) . . ?
C1 P1 Pt 114.0(2) . . ?
C13 P1 Pt 108.9(3) . . ?
C7 P1 Pt 112.3(3) . . ?
C21 P2 C15 103.5(3) . . ?
C21 P2 C14 108.9(4) . . ?
C15 P2 C14 105.2(4) . . ?
C21 P2 Pt 118.0(3) . . ?
C15 P2 Pt 113.3(3) . . ?
C14 P2 Pt 107.1(3) . . ?
N1 O1 Pt 116.2(5) . . ?
N2 O4 Pt 113.5(5) . . ?
O2 N1 O3 122.2(8) . . ?
O2 N1 O1 120.9(7) . . ?
O3 N1 O1 116.8(7) . . ?
O6 N2 O5 121.6(9) . . ?
O6 N2 O4 121.2(8) . . ?
O5 N2 O4 117.3(8) . . ?
C6 C1 C2 120.0(8) . . ?
C6 C1 P1 117.5(6) . . ?
C2 C1 P1 122.4(6) . . ?
C3 C2 C1 118.9(8) . . ?
C4 C3 C2 121.1(9) . . ?
C3 C4 C5 120.5(9) . . ?
C4 C5 C6 120.0(9) . . ?
C5 C6 C1 119.4(9) . . ?
C8 C7 C12 120.8(8) . . ?
C8 C7 P1 119.3(7) . . ?
C12 C7 P1 119.9(6) . . ?
C7 C8 C9 118.7(9) . . ?
C10 C9 C8 120.8(9) . . ?
C11 C10 C9 120.7(8) . . ?
C10 C11 C12 120.2(8) . . ?
C11 C12 C7 118.7(8) . . ?
C14 C13 P1 107.4(5) . . ?
C13 C14 P2 107.5(5) . . ?
C16 C15 C20 120.1(7) . . ?
C16 C15 P2 118.6(7) . . ?
C20 C15 P2 121.3(6) . . ?
C15 C16 C17 118.6(9) . . ?
C18 C17 C16 120.5(9) . . ?
C19 C18 C17 120.6(9) . . ?
C18 C19 C20 120.4(10) . . ?
C19 C20 C15 119.7(8) . . ?
C22 C21 C26 118.6(8) . . ?
C22 C21 P2 118.1(7) . . ?
C26 C21 P2 122.9(7) . . ?
C23 C22 C21 119.8(10) . . ?
C24 C23 C22 119.9(10) . . ?
C23 C24 C25 121.8(10) . . ?
C26 C25 C24 118.8(10) . . ?
C25 C26 C21 121.0(10) . . ?
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
Pt O4 2.111(5) . ?
Pt O1 2.115(5) . ?
Pt P1 2.215(2) . ?
Pt P2 2.220(2) . ?
P1 C1 1.808(8) . ?
P1 C13 1.818(8) . ?
P1 C7 1.818(8) . ?
P2 C21 1.812(8) . ?
P2 C15 1.818(7) . ?
P2 C14 1.824(8) . ?
O1 N1 1.261(8) . ?
O2 N1 1.227(8) . ?
O3 N1 1.236(8) . ?
O4 N2 1.277(9) . ?
O5 N2 1.222(9) . ?
O6 N2 1.194(9) . ?
C1 C6 1.395(12) . ?
C1 C2 1.400(11) . ?
C2 C3 1.386(12) . ?
C3 C4 1.357(13) . ?
C4 C5 1.384(13) . ?
C5 C6 1.388(12) . ?
C7 C8 1.373(11) . ?
C7 C12 1.402(11) . ?
C8 C9 1.397(12) . ?
C9 C10 1.366(13) . ?
C10 C11 1.361(12) . ?
C11 C12 1.398(12) . ?
C13 C14 1.523(10) . ?
C15 C16 1.395(11) . ?
C15 C20 1.397(11) . ?
C16 C17 1.410(13) . ?
C17 C18 1.375(14) . ?
C18 C19 1.366(12) . ?
C19 C20 1.393(12) . ?
C21 C22 1.394(13) . ?
C21 C26 1.399(12) . ?
C22 C23 1.392(12) . ?
C23 C24 1.345(14) . ?
C24 C25 1.388(15) . ?
C25 C26 1.369(13) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307749
