Synthesis and Characterization of Platinum Diimine Bis(acetylide) Complexes Containing Easily Derivatizable Aryl Acetylide Ligands
Thaddeus J. Wadas; Rene J. Lachicotte; Richard Eisenberg; Inorganic Chemistry 42 (2003) 3772–3778; doi:10.1021/ic0263084

data_4313759
_publ_section_title
;
 Synthesis and Characterization of Platinum Diimine Bis(acetylide)
 Complexes Containing Easily Derivatizable Aryl Acetylide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3772
_journal_page_last               3778
_journal_paper_doi               10.1021/ic0263084
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C31 H20 Cl2 N2 O2 Pt'
_chemical_formula_weight         718.48
_chemical_name_systematic
; 
 ? 
;
_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                95.446(2)
_cell_angle_beta                 96.221(2)
_cell_angle_gamma                94.059(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4736(10)
_cell_length_b                   10.8580(10)
_cell_length_c                   11.8959(11)
_cell_measurement_reflns_used    5211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.509
_cell_measurement_theta_min      4.856
_cell_volume                     1334.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5988
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    5.490
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   'Empirical; SADABS'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.948
_refine_diff_density_min         -2.264
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+5.2545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                3576
_reflns_number_total             3746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0263084si20030305_125129.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NA' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4313759