Synthesis and Luminescence of Cyclometalated Compounds with Nitrile and Isocyanide Ligands†
Díez, Álvaro; Forniés, Juan; Fuertes, Sara; Lalinde, Elena; Larraz, Carmen; López, José A.; Martín, Antonio; Moreno, M. Teresa; Sicilia, Violeta; Organometallics 28 (2009) 1705–; doi:10.1021/om800845c

data_4068437
_publ_section_title
;
 Synthesis and Luminescence of Cyclometalated Compounds with Nitrile and
 Isocyanide Ligands&#x2020;
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1705
_journal_paper_doi               10.1021/om800845c
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C32 H28 Cl3 N3 O4 Pt'
_chemical_formula_weight         820.01
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.363(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0067(2)
_cell_length_b                   10.8311(2)
_cell_length_c                   18.2324(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3032.92(9)
_computing_cell_refinement       'Oxford Diffraction CrisAlis'
_computing_data_collection       'Oxford Diffraction CrisAlis'
_computing_data_reduction        'Oxford Diffraction CrisAlis'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20262
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    4.934
_exptl_absorpt_correction_T_max  0.4239
_exptl_absorpt_correction_T_min  0.2369
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+2.2091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0417
_reflns_number_gt                4860
_reflns_number_total             5383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800845c_si_002.cif
_cod_data_source_block           6a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3032.92(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4068437