New platinum(II) complexes with benzothiazole ligands
Carmona-Negrón, José A.; Cádiz, Mayra E.; Moore, Curtis E.; Rheingold, Arnold L.; Meléndez, Enrique; Acta Crystallographica Section E 72 (2016) 412–416; doi:10.1107/S2056989016002826

data_2241580
_publ_section_title
;
 New platinum(II) complexes with benzothiazole ligands
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              412
_journal_page_last               416
_journal_paper_doi               10.1107/S2056989016002826
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C8 H20 N) [Pt Br3 (C8 H6 N2 O2 S)]'
_chemical_formula_moiety         'C8 H20 N +, C8 H6 Br3 N2 O2 Pt S -'
_chemical_formula_sum            'C16 H26 Br3 N3 O2 Pt S'
_chemical_formula_weight         759.28
_chemical_name_systematic
;
Tetraethylammonium
tribromido(2-methyl-5-nitro-1,3-benzothiazole-\k<i>N</i>)platinate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
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_cell_length_b                   29.2717(12)
_cell_length_c                   9.5102(4)
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_cell_measurement_temperature    100
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_cell_measurement_theta_min      2.586
_cell_volume                     2220.17(15)
_computing_cell_refinement
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SAINT (Bruker, 2013)
;
_computing_data_collection
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APEX2 (Bruker, 2013)
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_computing_data_reduction
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SAINT (Bruker, 2013)
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_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15975
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.449
_diffrn_reflns_theta_min         2.288
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.829
_exptl_absorpt_correction_T_max  0.0452
_exptl_absorpt_correction_T_min  0.0197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0044P)^2^+13.0832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                4254
_reflns_number_total             4550
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           4
_cod_database_code               2241580
_shelx_estimated_absorpt_t_min   0.116
_shelx_estimated_absorpt_t_max   0.156
_shelx_hkl_checksum              2153
_shelx_res_checksum              73552
_cod_database_fobs_code 2241580