Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')platinum(II) bis(3-carboxybenzenesulfonate) dihydrate
Liu, Jing; Zhu, Long-Guan; IUCrData 1 (2016) x160211–; doi:10.1107/S241431461600211X

data_1542515
_publ_section_title
;
 Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')platinum(II)
 bis(3-carboxybenzenesulfonate) dihydrate
;
_journal_coeditor_code           IM4001
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160211
_journal_paper_doi               10.1107/S241431461600211X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Pt (C12 H8 N2)2] (C7 H5 O5 S)2, 2H2 O'
_chemical_formula_moiety         'C24 H16 N4 Pt 2+, 2(C7 H5 O5 S -), 2(H2 O)'
_chemical_formula_sum            'C38 H30 N4 O12 Pt S2'
_chemical_formula_weight         993.87
_chemical_name_systematic
;
Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')platinum(II)
bis(3-carboxybenzenesulfonate) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.296(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9957(7)
_cell_length_b                   12.0819(10)
_cell_length_c                   20.904(2)
_cell_measurement_reflns_used    2156
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.93
_cell_volume                     1752.5(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7677
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.198
_exptl_absorpt_correction_T_max  0.6114
_exptl_absorpt_correction_T_min  0.2845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.756
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0463P)^2^+1.9422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                2202
_reflns_number_total             3087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im4001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542515.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1542515
_cod_database_fobs_code          1542515