Synthesis and characterisation of new platinum‒acetylide complexes containing diimine ligands
Adams, Christopher J.; James, Stuart L.; Liu, Xiaoming; Raithby, Paul R.; Yellowlees, Lesley J.; Journal of the Chemical Society, Dalton Transactions  (2000) 63–; doi:10.1039/a907028a

data_7008925
_publ_section_title
;
 Synthesis and characterisation of new platinum--acetylide complexes
 containing diimine ligands
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              63
_journal_paper_doi               10.1039/a907028a
_journal_year                    2000
_chemical_formula_sum            'C39 H41 Cl9 N2 Pt'
_chemical_formula_weight         1051.88
_chemical_name_systematic        'Compound 4'
_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                103.58(2)
_cell_angle_beta                 93.90(2)
_cell_angle_gamma                75.67(2)
_cell_formula_units_Z            2
_cell_length_a                   11.115(3)
_cell_length_b                   19.187(4)
_cell_length_c                   10.573(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     2123.5(10)
_computing_cell_refinement       'Rigaku control software'
_computing_data_collection       'Rigaku control software'
_computing_data_reduction        Texsan
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.792
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       'omega/2 theta 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  0.1580
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4607
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.57
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.901
_exptl_absorpt_correction_T_max  0.4422
_exptl_absorpt_correction_T_min  0.3045
_exptl_absorpt_correction_type   'Semi empirical - psi scans'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.670
_refine_diff_density_min         -2.359
_refine_diff_density_rms         0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.327
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+20.4947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                3539
_reflns_number_total             4382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907028a.txt
_cod_data_source_block           pr9613a
_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_cell_volume        2123.5(9)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               7008925