Structural characterisation of a series of acetylide-functionalised oligopyridines and the synthesis, characterisation and optical spectroscopy of platinum di-ynes and poly-ynes containing oligopyridyl linker groups in the backbone
Muhammad S. Khan; Muna R. A. Al-Mandhary; Mohammed K. Al-Suti; Abdul Khader Hisahm; Paul R. Raithby; Birte Ahrens; Mary F. Mahon; Louise Male; Elisabeth A. Marseglia; Emilio Tedesco; Richard H. Friend; Anna Köhler; Neil Feeder; Simon J. Teat; J. Chem. Soc., Dalton Trans.  (2002) 1358–1368; doi:10.1039/b110658a

data_7011336
_publ_section_title
;
 Structural characterisation of a series of acetylide-functionalised
 oligopyridines and the synthesis, characterisation and optical
 spectroscopy of platinum di-ynes and poly-ynes containing oligopyridyl
 linker groups in the backbone
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1358
_journal_page_last               1368
_journal_paper_doi               10.1039/b110658a
_journal_year                    2002
_chemical_formula_sum            'C25 H27 N3 Si2'
_chemical_formula_weight         425.68
_chemical_name_systematic
; 
Compound 3a
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                84.891(8)
_cell_angle_beta                 86.268(10)
_cell_angle_gamma                82.049(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3543(8)
_cell_length_b                   10.844(2)
_cell_length_c                   17.722(4)
_cell_measurement_reflns_used    11843
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1202.9(4)
_computing_cell_refinement       'Nonius HKL Scalepack'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius HKL Denzo & Scalepack'
_computing_molecular_graphics    'XSEED (J. Barbour, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega and phi 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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7566
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9557
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    'methyls rigid, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5373
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                2787
_reflns_number_total             5373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110658a.txt
_cod_data_source_block           pr9942
_cod_original_cell_volume        1202.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011336