Syntheses and Unusual Segregated-Alternated Hybrid Stacking Structure of Hydrogen-Bonded Charge-Transfer Complexes Composed of Bis[2,3-pyridinedithiolate]metal Complexes
Sota Shibahara; Hiroshi Kitagawa; Yoshiki Ozawa; Koshiro Toriumi; Takashi Kubo; Kazuhiro Nakasuji; Inorganic Chemistry 46 (2007) 1162–1170; doi:10.1021/ic0615269

data_4307032
_publ_contact_author_address
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Department of Chemistry, Graduate School of Science, Kyushu University 
Higasi-ku, Hakozaki 6-10-1, Fukuoka, Fukuoka, 812-8581, Japan
;
_publ_contact_author_email       ' sota-s.scc@mbox.nc.kyushu-u.ac.jp '
_publ_contact_author_fax         ' +81 92 642 2319 '
_publ_contact_author_name        ' Sota Shibahra'
_publ_contact_author_phone       ' +81 92 642 2319 '
_publ_section_title
;
Syntheses and Unusual Segregated-Alternated Hybrid Stacking Structure of
Hydrogen-Bonded Charge-Transfer Complexes Composed of
Bis[2,3-pyridinedithiolate]metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1162
_journal_page_last               1170
_journal_paper_doi               10.1021/ic0615269
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C16 H22 N4 O2 Pt S4 '
_chemical_formula_sum            'C16 H22 N4 O2 Pt S4'
_chemical_formula_weight         625.71
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.96(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.636(7)
_cell_length_b                   14.37(2)
_cell_length_c                   9.695(9)
_cell_measurement_reflns_used    8818
_cell_measurement_temperature    200.2
_cell_measurement_theta_max      27.6
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_cell_volume                     1054(2)
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_diffrn_measurement_method       \w
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_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    7.049
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
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_refine_diff_density_max         0.88
_refine_diff_density_min         -0.96
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2009
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0135P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2009
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_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic0615269si20060812_022136_4.cif
_cod_data_source_block           '[Pt(Hpydt)2]2DMF'
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        1053(6)
_cod_original_formula_sum        'C16 H22 N4 O2 Pt S4 '
_cod_database_code               4307032