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_2009156
_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)] (P F6)2'
_chemical_formula_moiety         'Pt C14 H16 N4 2+, 2(P F6 1-)'
_chemical_formula_sum            'C14 H16 F12 N4 P2 Pt'
_chemical_formula_weight         725.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.70(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.483(4)
_cell_length_b                   15.061(4)
_cell_length_c                   18.836(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     2092.5(14)
_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      295.2
_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  0.050
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6852
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        -3.61
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.948
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965) '
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.302
_exptl_crystal_density_meas      2.290
_exptl_crystal_density_method    'flotation in dibromomethane/CCl~4~'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.67
_refine_diff_density_min         -2.80
_refine_ls_extinction_coef       0.0005(4)
_refine_ls_extinction_method     'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   5.962
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.669
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                3512
_reflns_number_total             6342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1091.cif
_cod_data_source_block           2
_cod_depositor_comments
;
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        2092.0(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2009156