Structural and Luminescence Studies on π...π and Pt...Pt Interactions in Mixed Chloro-Isocyanide Cyclometalated Platinum(II) Complexes
Álvaro Díez; Juan Forniés; Carmen Larraz; Elena Lalinde; José A. López; Antonio Martín; M. Teresa Moreno; Violeta Sicilia; Inorganic Chemistry 49 (2010) 3239–3251; doi:10.1021/ic902094c

data_4315278
_publ_section_title
;
 Structural and Luminescence Studies on \p...\p and Pt...Pt Interactions
 in Mixed Chloro-Isocyanide Cyclometalated Platinum(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3239
_journal_page_last               3251
_journal_paper_doi               10.1021/ic902094c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C18 H17 Cl N2 O0.5 Pt'
_chemical_formula_weight         499.88
_chemical_name_common            ad254-1
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-11-26T20:13:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.668(2)
_cell_angle_beta                 92.7050(10)
_cell_angle_gamma                90.712(2)
_cell_formula_units_Z            8
_cell_length_a                   13.7227(4)
_cell_length_b                   13.7343(3)
_cell_length_c                   18.1103(5)
_cell_measurement_reflns_used    3637
_cell_measurement_temperature    173.0(10)
_cell_volume                     3397.71(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0215794
_diffrn_orient_matrix_UB_12      -0.0496292
_diffrn_orient_matrix_UB_13      -0.0411843
_diffrn_orient_matrix_UB_21      -0.0663483
_diffrn_orient_matrix_UB_22      0.0292831
_diffrn_orient_matrix_UB_23      -0.0015005
_diffrn_orient_matrix_UB_31      0.0213501
_diffrn_orient_matrix_UB_32      0.0449174
_diffrn_orient_matrix_UB_33      -0.0371223
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52887
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    8.418
_exptl_absorpt_correction_T_max  0.1464
_exptl_absorpt_correction_T_min  0.0998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.523
_refine_diff_density_min         -4.266
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         15431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+9.9757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                12789
_reflns_number_total             15431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902094c_si_001_1.cif
_cod_data_source_block           '[1]2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C18 H17 Cl N2 O0.50 Pt'
_cod_database_code               4315278