Aqua(3-fluorobenzoato-κ<i>O</i>)(3-fluorobenzoato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)
Wang, Xiao-Hui; Sun, Li-Mei; Acta Crystallographica Section E 68 (2012) m16–; doi:10.1107/S1600536811051804

data_2233119
_publ_section_title
;
 Aqua(3-fluorobenzoato-\k<i>O</i>)(3-fluorobenzoato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
;
_journal_coeditor_code           CV5209
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m16
_journal_paper_doi               10.1107/S1600536811051804
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C7 H4 F O2)2 (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C26 H18 Co F2 N2 O5'
_chemical_formula_sum            'C26 H18 Co F2 N2 O5'
_chemical_formula_weight         535.35
_chemical_name_systematic
;
Aqua(3-fluorobenzoato-\k<i>O</i>)(3-fluorobenzoato-
\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')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           SHELXTL
_cell_angle_alpha                64.0450(10)
_cell_angle_beta                 88.8790(10)
_cell_angle_gamma                72.8920(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6517(7)
_cell_length_b                   12.1233(10)
_cell_length_c                   12.6752(10)
_cell_measurement_reflns_used    2450
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.63
_cell_volume                     1133.22(16)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2005)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4724
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.7918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                3119
_reflns_number_total             3980
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5209.cif
_cod_data_source_block           I
_cod_database_code               2233119
_cod_database_fobs_code          2233119