Heterobimetallic Coordination Polymers Based on the [Pt(SCN)4]2- and [Pt(SeCN)4]2- Building Blocks
Masayuki Kobayashi; Didier Savard; Andrew R. Geisheimer; Ken Sakai; Daniel B. Leznoff; Inorganic Chemistry 52 (2013) 4842–4852; doi:10.1021/ic302360b

data_4334577
_publ_contact_author_address
; 
Leznoff, Daniel B.
Department of Chemistry
Simon Fraser University
Burnaby, British Columbia
Canada         V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         +1-778-782-3765
_publ_contact_author_name        'Daniel B. Leznoff'
_publ_contact_author_phone       +1-778-782-4887
_publ_section_title
;
 Heterobimetallic Coordination Polymers Based on the [Pt(SCN)4]2- and
 [Pt(SeCN)4]2- Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4842
_journal_page_last               4852
_journal_paper_doi               10.1021/ic302360b
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C8 H24 Cu1 N8 Pt1 S4'
_chemical_formula_sum            'C8 H24 Cu N8 Pt S4'
_chemical_formula_weight         619.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                112.9030(10)
_cell_angle_beta                 98.4060(10)
_cell_angle_gamma                94.745(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6261(10)
_cell_length_b                   8.3050(13)
_cell_length_c                   8.7992(13)
_cell_measurement_reflns_used    4863
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.56
_cell_volume                     436.04(11)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5016
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         27.882
_diffrn_reflns_theta_min         2.562
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.717
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_description       prism
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.6769
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0135
_refine_ls_shift/su_max          0.000129
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0223
_refine_ls_wR_factor_gt          0.0223
_refine_ls_wR_factor_ref         0.0223
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                2018
_reflns_number_total             2018
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0135
_oxford_refine_ls_scale          0.6236(7)
_oxford_reflns_number_all        2018
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic302360b_si_002_06.cif
_cod_data_source_block           C8H16CuN8PtS4trans
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C8 H24 Cu1 N8 Pt1 S4'
_cod_database_code               4334577