Reactivity of a new aryl cycloplatinated(ii) complex containing rollover 2,2′-bipyridine N-oxide toward a series of diphosphine ligands
Shahsavari, Hamid R.; Babadi Aghakhanpour, Reza; Hossein-Abadi, Mojdeh; Kia, Reza; Halvagar, Mohammad Reza; Raithby, Paul R.; New Journal of Chemistry 42 (2018) 9159–; doi:10.1039/C8NJ00713F

data_7057288
_publ_section_title
;
 Reactivity of a new aryl cycloplatinated(ii) complex containing rollover
 2,2&#x2032;-bipyridine N-oxide toward a series of diphosphine ligands
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9159
_journal_paper_doi               10.1039/C8NJ00713F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C19 H20 N2 O Pt S'
_chemical_formula_sum            'C19 H20 N2 O Pt S'
_chemical_formula_weight         519.52
_chemical_melting_point          501
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1ytdy3
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-04-10 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                73.55(3)
_cell_angle_beta                 82.97(3)
_cell_angle_gamma                73.60(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1277(16)
_cell_length_b                   10.499(2)
_cell_length_c                   11.580(2)
_cell_measurement_reflns_used    4359
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.39
_cell_volume                     908.2(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    xp
_computing_publication_material  shelxtl
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    xt
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       rotation
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.1249
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6439
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         2.615
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    7.847
_exptl_absorpt_correction_T_max  0.6292
_exptl_absorpt_correction_T_min  0.3422
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-index
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.814
_refine_diff_density_min         -1.850
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0370P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2136
_reflns_number_total             3157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00713f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057288--7057291.cif.
;
_cod_database_code               7057288
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.406
_shelx_estimated_absorpt_t_max   0.695
_shelx_res_checksum              75432