Intramolecular C(sp<sup>2</sup>)-C (sp<sup>2</sup>) bond formation between phenanthroline and β-diketone thiosemicarbazones in Pt<sup>II</sup> complexes: crystal structures and computational studies.
Gonçalves, Ana C R; Rettondin, Andressa R.; Oliveira, Carolina G.; Patrocinio, Antonio O. T.; Machado, Antonio E. H.; Deflon, Victor M.; Abram, Ulrich; Maia, Pedro I. S.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9564–9567; doi:10.1039/d0dt00367k

data_7704426
_publ_section_title
;
 Intramolecular C(sp<sup>2</sup>)-C (sp<sup>2</sup>) bond formation
 between phenanthroline and \b-diketone thiosemicarbazones in
 Pt<sup>II</sup> complexes: crystal structures and computational studies.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9564
_journal_page_last               9567
_journal_paper_doi               10.1039/d0dt00367k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C25 H21 N5 O Pt S'
_chemical_formula_sum            'C25 H21 N5 O Pt S'
_chemical_formula_weight         634.62
_chemical_name_common            '[Pt(fenbzEttsc)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-20 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.552(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3572(3)
_cell_length_b                   12.3495(5)
_cell_length_c                   24.1793(9)
_cell_measurement_reflns_used    4081
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.09?
_cell_measurement_theta_min      2.77
_cell_volume                     2194.70(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13553
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.112
_diffrn_reflns_theta_max         25.112
_diffrn_reflns_theta_min         2.359
_exptl_absorpt_coefficient_mu    6.518
_exptl_absorpt_correction_T_max  0.5618
_exptl_absorpt_correction_T_min  0.1660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.430
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.141
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_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+1.5389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2729
_reflns_number_total             3890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00367k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7704426--7704427.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704426
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.166
_shelx_estimated_absorpt_t_max   0.562
_shelx_res_checksum              63879