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_7012202
_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            'C60 H82 N2 P4 Pt2'
_chemical_formula_weight         1345.34
_chemical_name_systematic
;
?
;
_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                 95.7930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.33060(10)
_cell_length_b                   35.3016(4)
_cell_length_c                   18.0831(2)
_cell_measurement_reflns_used    31318
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     5925.89(11)
_computing_cell_refinement       'Nonius Supergui'
_computing_data_collection       'Nonius Supergui'
_computing_data_reduction        Maxus
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DirDif 99'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Kappa CCD Diffractometer'
_diffrn_measurement_method       '0.6 degree images'
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30974
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    4.861
_exptl_absorpt_correction_T_max  0.6421
_exptl_absorpt_correction_T_min  0.3233
_exptl_absorpt_correction_type   'Sortav, Blessing 1995'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.881
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         12537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0221P)^2^+12.3894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                9359
_reflns_number_total             12537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208494e.txt
_cod_data_source_block           k01prr4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        5925.88(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012202