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_7004580
_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         'C39 H29 F5 P2 Ru1'
_chemical_formula_sum            'C39 H29 F5 P2 Ru'
_chemical_formula_weight         755.67
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.9880(10)
_cell_length_b                   15.065(2)
_cell_length_c                   23.420(3)
_cell_measurement_reflns_used    4117
_cell_measurement_temperature    170
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.42
_cell_volume                     3171.2(7)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker SMART CCD 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  .048
_diffrn_reflns_av_sigmaI/netI    .051
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30061
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         29.
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .654
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            very_pale_yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .09
_refine_diff_density_max         .905
_refine_diff_density_min         -.725
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   -.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.195
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     408
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .056
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .045
_refine_ls_shift/su_mean         .008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w =1/(sig^2(F) + .002F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .067
_refine_ls_wR_factor_ref         .071
_reflns_d_resolution_high        .723
_reflns_d_resolution_low         12.638
_reflns_Friedel_coverage         .97
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                4127
_reflns_number_total             4570
_reflns_threshold_expression     'I > 2.00 sig(I )'
_cod_data_source_file            b808798a.txt
_cod_data_source_block           br1176_compound_2
_cod_original_sg_symbol_Hall     p_2ac_2ab
_cod_original_sg_symbol_H-M      P_21_21_21
_cod_original_formula_sum        'C39 H29 F5 P2 Ru1'
_cod_database_code               7004580