Cobalt-Complexed Conjugated Diyne Salts: A Family of Rigid Masked Dielectrophiles. Syntheses, Structures, and Double Nucleophilic Substitutions
Hani Amouri; M. Gruselle; C. Da Silva; Bernard Malézieux; Roman Andrés; Jacqueline Vaissermann; Inorganic Chemistry 39 (2000) 5053–5058; doi:10.1021/ic991433+

data_4327650
_publ_contact_author
;
 Dr. Hani Amouri, Lab. CIM2, Universite Pierre et Marie Curie, case 42,
 4 place Jussieu,
 75252 Paris Cedex 05, France                        
;
_publ_contact_author_email       ' amouri@ccr.jussieu.fr '
_publ_contact_author_fax         ' 33 1 44 27 38 41''
_publ_contact_author_phone       ' 33 1 44 27 30 83 '
_publ_section_title
;
 Cobalt-Complexed Conjugated Diyne Salts: A Family of Rigid Masked
 Dielectrophiles. Syntheses, Structures, and Double Nucleophilic
 Substitutions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5053
_journal_page_last               5058
_journal_paper_doi               10.1021/ic991433+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         ' C22 H16 Co4  O12 S2 2+, 2 ( B F4 1-) '
_chemical_formula_sum            'C22 H16 B2 Co4 F8 O12 S2'
_chemical_formula_weight         945.8
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 91.44(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.758(3)
_cell_length_b                   13.360(3)
_cell_length_c                   20.494(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     3492.0(12)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  ' graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6716
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        5.46
_diffrn_standards_interval_time  3600s
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.07
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   ' \y scan'
_exptl_crystal_colour            ' orange red '
_exptl_crystal_density_diffrn    1.80
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1822.36
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.87
_refine_diff_density_min         -1.08
_refine_ls_extinction_coef       505
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0443
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically , only one overall isotropic thermal parameter
 refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4043
_refine_ls_R_factor_obs          0.0602
_refine_ls_shift/esd_max         3.485471
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0714
_reflns_number_observed          4043
_reflns_number_total             6116
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic9914332B_2.cif
_cod_data_source_block           Compound3
_cod_original_cell_volume        3492(1)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C22 H16 B2 Co4  F8  O12 S2  '
_cod_database_code               4327650