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_7004581
_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         'C44 H39 F5 P2 Ru1'
_chemical_formula_sum            'C44 H39 F5 P2 Ru'
_chemical_formula_weight         825.8
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 100.864(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.6050(10)
_cell_length_b                   25.438(3)
_cell_length_c                   17.212(2)
_cell_measurement_reflns_used    4606
_cell_measurement_temperature    170
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.41
_cell_volume                     3700.1(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  .043
_diffrn_reflns_av_sigmaI/netI    .057
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33123
_diffrn_reflns_theta_full        28.8
_diffrn_reflns_theta_max         28.8
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .567
_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    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.021
_refine_diff_density_min         -.915
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    .962
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w =1/(sig^2(F^2) + 22F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .080
_refine_ls_wR_factor_ref         .111
_reflns_d_resolution_high        .731
_reflns_d_resolution_low         14.039
_reflns_Friedel_coverage         0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -23
_reflns_number_gt                7506
_reflns_number_total             9336
_reflns_threshold_expression     'I > 2.00 sig(I)'
_cod_data_source_file            b808798a.txt
_cod_data_source_block           br1177_compound_3
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_original_formula_sum        'C44 H39 F5 P2 Ru1'
_cod_database_code               7004581