μ~2~-Aqua-bis(μ~2~-trifluoroaceto-κ^2^<i>O</i>,<i>O</i>')bis[bis(pyridine-κ<i>N</i>)(trifluoroacetato-κ<i>O</i>)cobalt(II)]
Burley, Jonathan C.; Prior, Timothy J.; Acta Crystallographica Section E 61 (2005) m1422–m1424; doi:10.1107/S1600536805019586

data_2206197
_publ_section_title
\m~2~-Aqua-bis(\m~2~-trifluoroaceto-\k^2^<i>O</i>,<i>O</i>')bis[bis(pyridine-\k<i>N</i>)(trifluoroacetato-\k<i>O</i>)cobalt(II)]
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1422
_journal_page_last               m1424
_journal_paper_doi               10.1107/S1600536805019586
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co2 (C2 F3 O2)4 (C5 H5 N)4 (H2 O)]'
_chemical_formula_moiety         'C28 H22 Co2 F12 N4 O9'
_chemical_formula_structural     '[Co2 (C2 F3 O2)4 (C5 H5 N)4 (H2 O)]'
_chemical_formula_sum            'C28 H22 Co2 F12 N4 O9'
_chemical_formula_weight         903.86
_chemical_name_systematic
;
\m~2~-Aqua-bis(\m~2~-trifluoroaceto-\k^2^O,O')bis[(trifluoroacetato-
\kO)bis(pyridine-\kN)cobalt(II)]
;
_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                78.17(3)
_cell_angle_beta                 79.00(3)
_cell_angle_gamma                76.00(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4211(19)
_cell_length_b                   10.741(2)
_cell_length_c                   19.185(4)
_cell_measurement_reflns_used    13594
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1
_cell_volume                     1823.2(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'program (ref, date)?'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19699
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8305
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc  w= 1/[\s^2^(Fo^2^)+(0.128P)^2^+5.9158P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2400
_reflns_number_gt                6603
_reflns_number_total             8305
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6227.cif
_cod_data_source_block           I
_cod_original_cell_volume        1823.2(6)
_cod_database_code               2206197
_cod_database_fobs_code          2206197