Structural Properties and Dissociative Fluxional Motion of 2,9-Dimethyl-1,10-Phenanthroline in Platinum(II) Complexes
Raffaello Romeo; Salvatore Carnabuci; Maria Rosaria Plutino; Andrea Romeo; Silvia Rizzato; Alberto Albinati; Inorganic Chemistry 44 (2005) 1248–1262; doi:10.1021/ic0485920

data_4308714
_publ_contact_author_address
;
Dipartimento di Chimica Inorganica,
Universita di Messina,
Salita Sperone 31, Vill. S. Agata,
I-98166 Messina
;
_publ_contact_author_email       raf.romeo@chem.unime.it
_publ_contact_author_name        ' Raffaello Romeo'
_publ_section_title
;
Structural Properties and Dissociative Fluxional Motion of
2,9-Dimethyl-1,10-Phenanthroline in Platinum(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1248
_journal_page_last               1262
_journal_paper_doi               10.1021/ic0485920
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C31 H26 F6 N2 P2 Pt'
_chemical_formula_sum            'C93 H78 F18 N6 P6 Pt3'
_chemical_formula_weight         797.59
_chemical_name_common            '[Pt(Me)(phen)(PC6H5)3](PF6)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 107.275(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            12
_cell_length_a                   14.1973(10)
_cell_length_b                   30.075(2)
_cell_length_c                   20.9403(15)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.29
_cell_volume                     8537.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT and SADABS'
_computing_molecular_graphics    'ORTEP for Windows 1.074(Farrugia 1997)'
_computing_publication_material  'WinGX 1.64.05 (L.J. Farruggia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick,1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80178
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.108
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         16808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.223
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0254P)^2^+14.3219P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                13988
_reflns_number_total             16808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0485920si20041221_104825_1.cif
_cod_data_source_block           rom18
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4308714