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_4075520
_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_absolute_configuration rm
_chemical_formula_sum            'C50 H34 F10 P2 Pt'
_chemical_formula_weight         1081.8
_chemical_name_common            ana100
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.693(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8190(3)
_cell_length_b                   10.4640(4)
_cell_length_c                   20.2720(6)
_cell_measurement_reflns_used    62393
_cell_measurement_temperature    293(2)
_cell_volume                     2247.37(13)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_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      -0.0179471
_diffrn_orient_matrix_UB_12      0.0779005
_diffrn_orient_matrix_UB_13      0.0250523
_diffrn_orient_matrix_UB_21      -0.0672748
_diffrn_orient_matrix_UB_22      -0.0475867
_diffrn_orient_matrix_UB_23      0.0170938
_diffrn_orient_matrix_UB_31      0.0637281
_diffrn_orient_matrix_UB_32      -0.0282968
_diffrn_orient_matrix_UB_33      0.040222
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14546
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    3.269
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7327
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+3.5040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                6773
_reflns_number_total             7327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060342zrom20060418_065933.cif
_cod_data_source_block           complex3a
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4075520