Synthesis and characterisation of new acetylide-functionalised aromatic and hetero-aromatic ligands and their dinuclear platinum complexes
Muhammad S. Khan; Mohammed K. Al-Suti; Muna R. A. Al-Mandhary; Birte Ahrens; Jens K. Bjernemose; Mary F. Mahon; Louise Male; Paul R. Raithby; Richard H. Friend; Anna Köhler; Joanne S. Wilson; Dalton Trans.  (2003) 65–73; doi:10.1039/b208494e

data_7012203
_publ_section_title
;
 Synthesis and characterisation of new acetylide-functionalised
 aromatic and hetero-aromatic ligands and their dinuclear platinum
 complexes
;
_journal_issue                   1
_journal_name_full               'Dalton Trans.'
_journal_page_first              65
_journal_page_last               73
_journal_paper_doi               10.1039/b208494e
_journal_year                    2003
_chemical_formula_sum            'C46 H72 N2 P4 Pt2 S'
_chemical_formula_weight         1199.18
_chemical_name_common            k00prr17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.0650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.24500(10)
_cell_length_b                   38.0140(4)
_cell_length_c                   14.6550(2)
_cell_measurement_reflns_used    65524
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     4973.34(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-99
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DirDif-99 (Beurskens, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '726 0.5 degree images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28015
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    5.822
_exptl_absorpt_correction_T_max  0.7595
_exptl_absorpt_correction_T_min  0.3239
_exptl_absorpt_correction_type   'Sortav (Blessing)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.504
_refine_diff_density_min         -3.848
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0523P)^2^+13.6540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                7182
_reflns_number_total             10244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208494e.txt
_cod_data_source_block           k00prr17
_cod_original_cell_volume        4973.33(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012203