(Cyclobutane-1,1-dicarboxylato)(2-morpholinoethylamine)platinum(II) trihydrate
Ming-Jin Xie; Xi-Zhu Chen; Wei-Ping Liu; Yao Yu; Qing-Shong Ye; Acta Crystallographica Section E 63 (2007) m117–m119; doi:10.1107/S1600536806052329

data_2211799
_publ_section_title
;
 (Cyclobutane-1,1-dicarboxylato)(2-morpholinoethylamine)platinum(II)
 trihydrate
;
_journal_coeditor_code           ER2022
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m117
_journal_page_last               m119
_journal_paper_doi               10.1107/S1600536806052329
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt (C6 H6 O4) (C6 H14 N2 O)] , 3H2 O'
_chemical_formula_moiety         'C12 H20 N2 O5 Pt , 3H2 O'
_chemical_formula_sum            'C12 H26 N2 O8 Pt'
_chemical_formula_weight         521.44
_chemical_name_systematic
;
(Cyclobutane-1,1-dicarboxylato)(2-morpholinoethylamine)platinum(II)
trihydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8575(9)
_cell_length_b                   12.3884(7)
_cell_length_c                   9.0359(5)
_cell_measurement_reflns_used    6146
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.64
_cell_volume                     1730.37(17)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material
'SHELXTL (Sheldrick, 2000) and DIAMOND (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.940
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8167
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.149
_exptl_absorpt_correction_T_max  0.3463
_exptl_absorpt_correction_T_min  0.2034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.724
_refine_ls_abs_structure_details 'Flack (1983), with 1632 Friedel pairs'
_refine_ls_abs_structure_Flack   0.016(7)
_refine_ls_extinction_coef       0.00297(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0148
_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/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0332
_refine_ls_wR_factor_ref         0.0341
_reflns_number_gt                3509
_reflns_number_total             3786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2022.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C c'
_cod_database_code               2211799
_cod_database_fobs_code          2211799