Cyclometalated platinum(ii) complexes of 2,2'-bipyridine N-oxide containing a 1,1'-bis(diphenylphosphino)ferrocene ligand: structural, computational and electrochemical studies.
Shahsavari, Hamid R.; Fereidoonnezhad, Masood; Niazi, Maryam; Mosavi, S. Talaat; Habib Kazemi, Sayed; Kia, Reza; Shirkhan, Shima; Abdollahi Aghdam, Siamak; Raithby, Paul R.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2013–2022; doi:10.1039/c6dt04085c

data_7041688
_publ_section_title
;
 Cyclometalated platinum(ii) complexes of 2,2'-bipyridine N-oxide
 containing a 1,1'-bis(diphenylphosphino)ferrocene ligand: structural,
 computational and electrochemical studies.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2013
_journal_page_last               2022
_journal_paper_doi               10.1039/c6dt04085c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C45 H38 Fe N2 O P2 Pt'
_chemical_formula_weight         935.65
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL
_audit_update_record
;
2016-10-24 deposited with the CCDC.
2017-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4970(1)
_cell_length_b                   11.7480(1)
_cell_length_c                   30.0430(4)
_cell_measurement_reflns_used    2549
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.50
_cell_measurement_theta_min      7.45
_cell_volume                     3704.87(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '/f and /w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            51400
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         2.934
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.289
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.690
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details
;
 Flack x determined using 2518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.045(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0542P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6706
_reflns_number_total             8452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04085c2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7041688.cif.'
_cod_database_code               7041688
_shelx_estimated_absorpt_t_min   0.183
_shelx_estimated_absorpt_t_max   0.725