Some transition metal complexes derived from mono- and di-ethynyl perfluorobenzenes
Armitt, David J.; Bruce, Michael I.; Gaudio, Maryka; Zaitseva, Natasha N.; Skelton, Brian W.; White, Allan H.; Le Guennic, Boris; Halet, Jean-François; Fox, Mark A.; Roberts, Rachel L.; Hartl, František; Low, Paul J.; Dalton Transactions  (2008) 6763–6775; doi:10.1039/b808798a

data_7004579
_publ_section_title
;
 Some transition metal complexes derived from mono- and di-ethynyl
 perfluorobenzenes
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6763
_journal_page_last               6775
_journal_paper_doi               10.1039/b808798a
_journal_year                    2008
_chemical_formula_moiety         'C49 H35 F5 P2 Ru, 0.5(C6 H6)'
_chemical_formula_sum            'C52 H38 F5 P2 Ru'
_chemical_formula_weight         920.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.323(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.1626(7)
_cell_length_b                   24.5128(2)
_cell_length_c                   17.0993(8)
_cell_measurement_reflns_used    29951
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.0508
_cell_measurement_theta_min      2.5854
_cell_volume                     4233.8(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
;
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .067
_diffrn_reflns_av_sigmaI/netI    .083
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            92469
_diffrn_reflns_theta_full        29.1
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .504
_exptl_absorpt_correction_T_max  1.04
_exptl_absorpt_correction_T_min  .96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.79
_refine_diff_density_min         -2.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.106
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     526
_refine_ls_number_reflns         11272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .096
_refine_ls_R_factor_gt           .068
_refine_ls_shift/su_max          .02
_refine_ls_shift/su_mean         .0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w =1/(sig^2(F^2) + .008F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .085
_refine_ls_wR_factor_ref         .135
_reflns_d_resolution_high        .73
_reflns_d_resolution_low         7.842
_reflns_Friedel_coverage         0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                8793
_reflns_number_total             11272
_reflns_threshold_expression     'I > 2.00 sig(I)'
_cod_data_source_file            b808798a.txt
_cod_data_source_block           br1249_compound_1
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_21/n
_cod_original_formula_sum        'C52 H38 F5 P2 Ru1'
_cod_database_code               7004579