Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(III) tris(trifluoromethanesulfonate) dihydrate
Hanauer, Matthias; Neshat, Abdollah; Bigioni, Terry P.; Acta Crystallographica Section C 64 (2008) m111–m113; doi:10.1107/S0108270108001972

data_2016512
_publ_section_title
;
 Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
 tris(trifluoromethanesulfonate) dihydrate
;
_journal_coeditor_code           SK3194
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m111
_journal_page_last               m113
_journal_paper_doi               10.1107/S0108270108001972
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C12 H8 N2)3] (C F3 O3 S)3, 2H2 O'
_chemical_formula_moiety         'C36 H24 Co N6 3+, 3(C F3 O3 S -), 2(H2 O)'
_chemical_formula_sum            'C39 H28 Co F9 N6 O11 S3'
_chemical_formula_weight         1082.78
_chemical_name_systematic
;
Tris(1,10-phenanthroline-\k^2^N,N')cobalt(III)
tris(trifluoromethanesulfonate) dihydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.7640(10)
_cell_angle_beta                 107.3670(10)
_cell_angle_gamma                91.8780(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4096(4)
_cell_length_b                   13.0039(4)
_cell_length_c                   13.4669(4)
_cell_measurement_reflns_used    9027
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      33.3
_cell_measurement_theta_min      2.7
_cell_volume                     2069.18(11)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       \w
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36176
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         33.51
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangular
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.628
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         14813
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+1.3093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                13149
_reflns_number_total             14813
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3194.cif
_cod_data_source_block           I
_cod_original_cell_volume        2069.20(10)
_cod_database_code               2016512
_cod_database_fobs_code          2016512