Homoleptic Cobalt and Copper Phenolate A2[M(OAr)4] Compounds: The Effect of Phenoxide Fluorination
Marisa C. Buzzeo; Amber H. Iqbal; Charli M. Long; David Millar; Sonal Patel; Matthew A. Pellow; Sahar A. Saddoughi; Abigail L. Smenton; John F. C. Turner; Jay D. Wadhawan; Richard G. Compton; James A. Golen; Arnold L. Rheingold; Linda H. Doerrer; Inorganic Chemistry 43 (2004) 7709–7725; doi:10.1021/ic0493954

data_4312099
_publ_contact_author_address
;                                                                               
Barnard College, Chemistry Department                                           
3009 Broadway                                                                   
New York, NY, 10027                                                             
;
_publ_contact_author_email       ' ldoerrer@barnard.edu '
_publ_contact_author_fax         ' 212-854-2310 '
_publ_contact_author_name        'Linda H. Doerrer'
_publ_contact_author_phone       ' 212-854-2074 '
_publ_section_title
;
 Homoleptic Cobalt and Copper Phenolate A2[M(OAr)4] Compounds: The Effect
 of Phenoxide Fluorination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7709
_journal_page_last               7725
_journal_paper_doi               10.1021/ic0493954
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C28 H30 Cu0.5 F12 K O8'
_chemical_formula_weight         793.39
_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_method           SHELXL-97
_cell_angle_alpha                100.929(2)
_cell_angle_beta                 112.815(2)
_cell_angle_gamma                111.913(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3827(13)
_cell_length_b                   13.0390(14)
_cell_length_c                   13.2356(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1682.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10718
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.578
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             807
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.1050
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1799P)^2^+4.4065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2885
_refine_ls_wR_factor_ref         0.3145
_reflns_number_gt                5735
_reflns_number_total             7145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0493954si20040508_091953_01.cif
_cod_data_source_block           Compound1b
_cod_original_formula_sum        'C28 H30 Cu0.50 F12 K O8'
_cod_database_code               4312099