A novel coordination mode of κ1-N-Br-pyridylbenz-(imida, oxa or othia)-zole to Pt(ii): synthesis, characterization, electrochemical and structural analysis
Nicasio-Collazo, Juan; Ramírez-García, Gonzalo; Flores-Álamo, Marcos; Gutiérrez-Granados, Silvia; Peralta-Hernández, Juan M.; Maldonado, José Luis; Jimenez-Halla, J. Oscar C.; Serrano, Oracio; RSC Advances 9 (2019) 14033–; doi:10.1039/C9RA01856E

data_7232720
_publ_section_title
;
 A novel coordination mode of \k1-N-Br-pyridylbenz-(imida, oxa or
 othia)-zole to Pt(ii): synthesis, characterization, electrochemical and
 structural analysis
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              14033
_journal_paper_doi               10.1039/C9RA01856E
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C14 H13 Br Cl2 N2 O2 Pt S'
_chemical_formula_sum            'C14 H13 Br Cl2 N2 O2 Pt S'
_chemical_formula_weight         619.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
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_audit_creation_date             2018-05-17T16:56:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-06-13 deposited with the CCDC.    2019-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.288(7)
_cell_angle_beta                 107.426(8)
_cell_angle_gamma                107.058(7)
_cell_formula_units_Z            2
_cell_length_a                   8.4296(7)
_cell_length_b                   8.4438(7)
_cell_length_c                   13.7685(12)
_cell_measurement_reflns_used    3389
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.3875
_cell_measurement_theta_min      3.3822
_cell_volume                     879.58(14)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
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          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
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_computing_publication_material
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        'WinGX publication routines (Farrugia, 1999)'                 
    L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;
_computing_structure_refinement
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_structure_solution
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0362533
_diffrn_orient_matrix_UB_12      -0.056039
_diffrn_orient_matrix_UB_13      -0.0193595
_diffrn_orient_matrix_UB_21      0.0382138
_diffrn_orient_matrix_UB_22      -0.0125544
_diffrn_orient_matrix_UB_23      0.050961
_diffrn_orient_matrix_UB_31      -0.0772373
_diffrn_orient_matrix_UB_32      -0.0683836
_diffrn_orient_matrix_UB_33      -0.006266
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8147
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.388
_diffrn_reflns_theta_min         3.382
_exptl_absorpt_coefficient_mu    10.678
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0133P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.057
_reflns_Friedel_coverage         0
_reflns_number_gt                3667
_reflns_number_total             4127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra01856e2.cif
_cod_data_source_block           ncj-nd-029
_cod_database_code               7232720
_shelx_estimated_absorpt_t_min   0.106
_shelx_estimated_absorpt_t_max   0.482