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_4078435
_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         'C52 H46 Ag N6 O4 Pt2, B F4'
_chemical_formula_sum            'C52 H46 Ag B F4 N6 O4 Pt2'
_chemical_formula_weight         1403.81
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_space_group_name_Hall           'P -2a -2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2a -2ab'
_symmetry_space_group_name_H-M   'P b 21 a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   17.161(5)
_cell_length_b                   18.165(5)
_cell_length_c                   30.518(5)
_cell_measurement_reflns_used    16761
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.6296
_cell_measurement_theta_min      2.8815
_cell_volume                     9513(4)
_computing_cell_refinement
;
'Mon Sep 19 09:33:49 2011'
;
_computing_data_collection
;
'Mon Sep 19 09:33:49 2011'
;
_computing_data_reduction
;
'Mon Sep 19 09:33:49 2011'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.938
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            126097
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    6.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77857
_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    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.727
_refine_diff_density_min         -2.441
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         23866
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+17.8654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                14112
_reflns_number_total             23866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300170j_si_001.cif
_cod_data_source_block           compound4
_cod_database_code               4078435