Heteropolynuclear Pt(II)‒M(I) Clusters with a C∧N∧C Biscyclometalated Ligand
Fuertes, Sara; Woodall, Christopher H.; Raithby, Paul R.; Sicilia, Violeta; Organometallics 31 (2012) 4228–; doi:10.1021/om300170j

data_4078433
_publ_section_title
;
 Heteropolynuclear Pt(II)--M(I) Clusters with a C&#x2227;N&#x2227;C
 Biscyclometalated Ligand
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              4228
_journal_paper_doi               10.1021/om300170j
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C26 H23 N3 O2 Pt'
_chemical_formula_sum            'C26 H23 N3 O2 Pt'
_chemical_formula_weight         604.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.95640(10)
_cell_length_b                   14.6923(2)
_cell_length_c                   16.5730(2)
_cell_measurement_reflns_used    12936
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.5960
_cell_measurement_theta_min      3.0053
_cell_volume                     2180.84(5)
_computing_cell_refinement
;
'Wed Aug 11 11:49:32 2010'
;
_computing_data_collection
;
'Wed Aug 11 11:49:32 2010'
;
_computing_data_reduction
;
'Wed Aug 11 11:49:32 2010'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21578
_diffrn_reflns_theta_full        66.70
_diffrn_reflns_theta_max         66.70
_diffrn_reflns_theta_min         4.02
_exptl_absorpt_coefficient_mu    12.267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.036(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3727
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0433P)^2^+1.5307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                3421
_reflns_number_total             3727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300170j_si_001.cif
_cod_data_source_block           compound1
_cod_database_code               4078433