[(1,2,5,6-η)-Cycloocta-1,5-diene]bis(thiocyanato-κ<i>S</i>)platinum(II)
Ha, Kwang; IUCrData 4 (2019) x190162–; doi:10.1107/S2414314619001627

data_1550542
_publ_section_title
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 [(1,2,5,6-\h)-Cycloocta-1,5-diene]bis(thiocyanato-\k<i>S</i>)platinum(II)
;
_journal_coeditor_code           TK4054
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x190162
_journal_paper_doi               10.1107/S2414314619001627
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Pt (S C N)2 (C8 H12)]'
_chemical_formula_moiety         'C10 H12 N2 Pt S2'
_chemical_formula_sum            'C10 H12 N2 Pt S2'
_chemical_formula_weight         419.43
_chemical_name_systematic
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[(1,2,5,6-\h)-Cycloocta-1,5-diene]bis(thiocyanato-\k<i>S</i>)platinum(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8696(12)
_cell_length_b                   7.5226(6)
_cell_length_c                   9.0540(6)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.41
_cell_volume                     1148.98(14)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27245
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.143
_diffrn_reflns_theta_min         3.301
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    12.542
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.790
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+2.8530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                1178
_reflns_number_total             1237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4054sup1.cif
_cod_data_source_block           I
_cod_database_code               1550542
_shelx_estimated_absorpt_t_min   0.178
_shelx_estimated_absorpt_t_max   0.367
_shelx_hkl_checksum              24631
_shelx_res_checksum              59994
_cod_database_fobs_code 1550542