(Cyclobutane-1,1-dicarboxylato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')platinum(II) dihydrate
Štarha, Pavel; Trávníček, Zdeněk; Acta Crystallographica Section E 69 (2013) m334–; doi:10.1107/S1600536813013378

data_2237971
_publ_section_title
;
 (Cyclobutane-1,1-dicarboxylato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')platinum(II)
 dihydrate
;
_journal_coeditor_code           NG5330
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m334
_journal_paper_doi               10.1107/S1600536813013378
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pt (C6 H6 O4) (C12 H8 N2)], 2H2 O'
_chemical_formula_moiety         'C18 H14 N2 O4 Pt, 2(H2 O)'
_chemical_formula_sum            'C18 H18 N2 O6 Pt'
_chemical_formula_weight         553.43
_chemical_name_systematic
'(Cyclobutane-1,1-dicarboxylato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')platinum(II) dihydrate'
_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                84.7158(12)
_cell_angle_beta                 84.3918(11)
_cell_angle_gamma                85.6240(11)
_cell_formula_units_Z            4
_cell_length_a                   10.93439(14)
_cell_length_b                   11.83205(18)
_cell_length_c                   13.51039(19)
_cell_measurement_reflns_used    17004
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.89
_cell_measurement_theta_min      3.03
_cell_volume                     1728.16(4)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2011)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13766
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    8.160
_exptl_absorpt_correction_T_max  0.2349
_exptl_absorpt_correction_T_min  0.1933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.894
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+3.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                5691
_reflns_number_total             6042
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5330.cif
_cod_data_source_block           I
_cod_original_cell_volume        1728.17(4)
_cod_database_code               2237971
_cod_database_fobs_code          2237971