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_7004578
_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         'C41 H22 Co3 F5 O7 P2'
_chemical_formula_sum            'C41 H22 Co3 F5 O7 P2'
_chemical_formula_weight         960.32
_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
_audit_creation_date             2006-07-14T14:55:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.855(9)
_cell_angle_beta                 91.445(11)
_cell_angle_gamma                93.438(7)
_cell_formula_units_Z            4
_cell_length_a                   11.6170(10)
_cell_length_b                   17.643(2)
_cell_length_c                   19.108(3)
_cell_measurement_reflns_used    35639
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.1063
_cell_measurement_theta_min      2.52
_cell_volume                     3870.4(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0283055087
_diffrn_orient_matrix_UB_12      0.0098214312
_diffrn_orient_matrix_UB_13      0.0321844559
_diffrn_orient_matrix_UB_21      -0.0422159249
_diffrn_orient_matrix_UB_22      0.0181802051
_diffrn_orient_matrix_UB_23      -0.0181926576
_diffrn_orient_matrix_UB_31      -0.0343438482
_diffrn_orient_matrix_UB_32      -0.0351391959
_diffrn_orient_matrix_UB_33      -0.0064131153
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            76417
_diffrn_reflns_theta_full        34.14
_diffrn_reflns_theta_max         34.14
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.91814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         29976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                20530
_reflns_number_total             29976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808798a.txt
_cod_data_source_block           br1282_compound_6
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7004578