Dichloro(ethylenediaminetetraacetic acid-<i>N</i>,<i>N</i>')platinum(II)‒Water (1/6)
Whalen, J. T.; Chang, S.-C.; Norman, R. E.; Acta Crystallographica Section C 52 (1996) 297–300; doi:10.1107/S0108270195009243

data_2004457
_publ_contact_author
;
 Richard E. Norman
 Department of Chemistry and Biochemistry
 Duquesne University
 Pittsburgh
 PA 15282
 USA
;
_publ_section_title
;
 Dichloro(ethylenediaminetetraacetic
 acid-<i>N</i>,<i>N</i>')platinum(II)--Water (1/6)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              297
_journal_page_last               300
_journal_paper_doi               10.1107/S0108270195009243
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt Cl2 (C10 H16 N2 O8)], 6H2 O'
_chemical_formula_moiety         'C10 H16 Cl2 N2 O8 Pt,6H2 O'
_chemical_formula_structural     'Pt Cl2 (N2 C10 H16 O8) (H2 O)6'
_chemical_formula_sum            'C10 H28 Cl2 N2 O14 Pt'
_chemical_formula_weight         666.33
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2200(10)
_cell_length_b                   10.220
_cell_length_c                   20.973(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      25.24
_cell_volume                     2190.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1992)
;
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_publication_material  'TEXSAN: FINISH'
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1545
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        1.19
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.782
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type
'empirical, \y-scan (TEXSAN; Molecular Structure Corporation, 1985)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1304.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.25
_refine_diff_density_min         -2.58
_refine_ls_abs_structure_details 'See comment.'
_refine_ls_extinction_coef       '1.53 (13) x 10^-6^'
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.989
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1333
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0416
_refine_ls_shift/esd_max         0.0390
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
; calc w = 4F^2^/[\s^2^(F^2^)\s^2^(F^2^)] = S^2^(C + R^2^B) +
(0.040F^2^)^2^/Lp^2^ where S = scan rate, C = total integrated peak count,
R = ratio of scan to background counting times, B = total background count,
Lp = Lorentz-polariztion factor
;
_refine_ls_wR_factor_obs         0.0527
_reflns_number_observed          1333
_reflns_number_total             1545
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ab1271.cif
_cod_data_source_block           jw01
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        2190.6(6)
_cod_original_sg_symbol_H-M      'P 43 21 2  '
_cod_original_formula_sum        'C10 H28 Cl2 N2 O14 Pt '
_cod_database_code               2004457