(1,3-Diaminopropan-2-ol-κ^2^<i>N</i>,<i>N</i>')(3-hydroxycyclobutane-1,1-dicarboxylato-κ^2^<i>O</i>,<i>O</i>')platinum(II) monohydrate
Ming-Jin, Xie; Xi-Zhu Chen; Wei-Ping Liu; Yao Yu; Qing-Shong Ye; Acta Crystallographica Section E 63 (2007) m1495–m1497; doi:10.1107/S1600536807018211

data_2213427
_publ_section_title
;(1,3-Diaminopropan-2-ol-\k^2^<i>N</i>,<i>N</i>')(3-hydroxycyclobutane-1,1-dicarboxylato-\k^2^<i>O</i>,<i>O</i>')platinum(II)
 monohydrate
;
_journal_coeditor_code           KP2095
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1495
_journal_page_last               m1497
_journal_paper_doi               10.1107/S1600536807018211
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt (C6 H6 O5) (C3 H6 N2 O)], H2 O'
_chemical_formula_moiety         'C9 H12 N2 O6 Pt, H2 O'
_chemical_formula_sum            'C9 H14 N2 O7 Pt'
_chemical_formula_weight         457.31
_chemical_name_systematic
;
(1,3-Diaminopropan-2-ol-\k^2^N,N')(3-hydroxycyclobutane-1,1-dicarboxylato-
\k^2^O,O')platinum(II) monohydrate
;
_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-97
_cell_angle_alpha                76.3630(10)
_cell_angle_beta                 70.3950(10)
_cell_angle_gamma                68.9720(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4903(5)
_cell_length_b                   9.9299(7)
_cell_length_c                   10.5580(8)
_cell_measurement_reflns_used    4347
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.825
_cell_volume                     684.52(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5674
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.278
_exptl_absorpt_correction_T_max  0.397
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.195
_refine_diff_density_min         -1.951
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3035
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0327
_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/[\s^2^(Fo^2^)+(0.0648P)^2^+0.0331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                2820
_reflns_number_total             3035
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2095.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2213427
_cod_database_fobs_code          2213427