Crystal structure of triaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2,4,5-trifluoro-3-methoxybenzoato-κ<i>O</i>^1^)cobalt(II) 2,4,5-trifluoro-3-methoxybenzoate
Sun, Junshan; Acta Crystallographica Section E 70 (2014) m367–m368; doi:10.1107/S1600536814022077

data_2240067
_publ_section_title
;
 Crystal structure of
 triaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(2,4,5-trifluoro-3-methoxybenzoato-\k<i>O</i>^1^)cobalt(II)
 2,4,5-trifluoro-3-methoxybenzoate
;
_journal_coeditor_code           WM5067
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m367
_journal_page_last               m368
_journal_paper_doi               10.1107/S1600536814022077
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Co (C8 H4 F3 O3) (C12 H8 N2) (H2 O)3] (C8 H4 F3 O3)'
_chemical_formula_moiety         'C20 H18 Co F3 N2 O6 +, C8 H4 F3 O3 -'
_chemical_formula_sum            'C28 H22 Co F6 N2 O9'
_chemical_formula_weight         703.41
_chemical_name_systematic
'Triaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(2,4,5-trifluoro-3-methoxybenzoato-\k<i>O</i>^1^)cobalt(II) 2,4,5-trifluoro-3-methoxybenzoate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.942(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.177(3)
_cell_length_b                   7.0429(14)
_cell_length_c                   26.543(4)
_cell_measurement_reflns_used    6632
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.43
_cell_volume                     2862.6(9)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
SMART (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14578
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.8130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2005)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.4144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                4221
_reflns_number_total             5074
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5067sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240067
_cod_database_fobs_code          2240067