Anion-controlled π-stacks of (ethylenediamine-<i>N</i>,<i>N</i>')(1,10-phenanthroline-<i>N</i>,<i>N</i>')platinum(II)
Kato, Masako; Takahashi, Junko; Acta Crystallographica Section C 55 (1999) 1809–1812; doi:10.1107/S0108270199008859

data_2009155
_publ_section_title
;Anion-controlled \p-stacks of
 (ethylenediamine-<i>N</i>,<i>N</i>')(1,10-phenanthroline-<i>N</i>,<i>N</i>')platinum(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1809
_journal_page_last               1812
_journal_paper_doi               10.1107/S0108270199008859
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Pt (C2 H8 N2) (C12 H8 N2)] Cl2 , 2H2 O'
_chemical_formula_moiety         'Pt C14 H16 N4 2+, 2(Cl 1-), 2(H2 O)'
_chemical_formula_structural     '(Pt (C2 H8 N2) (C12 H8 N2)) Cl2 (H2 O)2'
_chemical_formula_sum            'C14 H20 Cl2 N4 O2 Pt'
_chemical_formula_weight         542.33
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 94.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.357(2)
_cell_length_b                   15.528(2)
_cell_length_c                   15.137(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     1723.5(6)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection
'Rigaku/AFC Diffractometer Control (Rigaku, 1995)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1998)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4431
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.432
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_meas      2.095
_exptl_crystal_density_method    'flotation in dibromomethane/benzene'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.42
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_method     'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   0.929
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00001(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.080
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                3233
_reflns_number_total             4123
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1091.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

Automatic conversion scripts had previously changed 
'_atom_site_refinement_flags' tag values 'd' into 'D' as recommended by 
'cif_core.dic' version 2.4.1. However, manual inspection revealed that the 
underlying problem was actually related to a wrong tag name. 
'_atom_site_refinement_flags' tag was renamed to '_atom_site_calc_flag' to 
fit the enum values.
;
_cod_original_cell_volume        1723.6(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009155