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_7011337
_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            'C31 H31 N3 Si2'
_chemical_formula_weight         501.77
_chemical_name_systematic
;
Compound 4a
;
_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                94.69(3)
_cell_angle_beta                 99.71(5)
_cell_angle_gamma                90.48(5)
_cell_formula_units_Z            4
_cell_length_a                   11.389(6)
_cell_length_b                   13.353(11)
_cell_length_c                   19.540(16)
_cell_measurement_reflns_used    13311
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      1.53
_cell_volume                     2918(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 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega and psi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13311
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         'not appliciable'
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1006P)^2^+1.8277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                4861
_reflns_number_total             7470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110658a.txt
_cod_data_source_block           pr9922
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011337