Contrasting Thermal and Photochemical Intramolecular Coupling in Alkynylphosphine Platinum(II) Complexes
García, Ana; Gómez, Julio; Lalinde, Elena; Moreno, M. Teresa; Organometallics 25 (2006) 3926–; doi:10.1021/om060342z

data_4075522
_publ_section_title
;
 Contrasting Thermal and Photochemical Intramolecular Coupling in
 Alkynylphosphine Platinum(II) Complexes
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3926
_journal_paper_doi               10.1021/om060342z
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C45 H27 Cl3 F10 P2 Pt'
_chemical_formula_weight         1121.05
_chemical_name_common            ana156
_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
_cell_angle_alpha                73.6040(10)
_cell_angle_beta                 83.7160(10)
_cell_angle_gamma                71.1300(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7815(2)
_cell_length_b                   12.7708(3)
_cell_length_c                   15.9553(4)
_cell_measurement_reflns_used    19424
_cell_measurement_temperature    293(2)
_cell_volume                     2178.79(9)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.031437
_diffrn_orient_matrix_UB_12      0.0626301
_diffrn_orient_matrix_UB_13      -0.0367455
_diffrn_orient_matrix_UB_21      -0.0817276
_diffrn_orient_matrix_UB_22      0.0436262
_diffrn_orient_matrix_UB_23      -0.0242424
_diffrn_orient_matrix_UB_31      -0.0195351
_diffrn_orient_matrix_UB_32      0.0390982
_diffrn_orient_matrix_UB_33      0.0482912
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19790
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    3.553
_exptl_absorpt_correction_T_max  0.6403
_exptl_absorpt_correction_T_min  0.5237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         10153
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+3.6053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                8154
_reflns_number_total             10153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060342zrom20060418_065933.cif
_cod_data_source_block           complex7.CHCl3
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2178.79(8)
_cod_database_code               4075522