Bis(μ-4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-κ^2^<i>O</i>:<i>O</i>')bis[aqua(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-κ<i>O</i>)(pyridine-κ<i>N</i>)cobalt(II)] diethyl ether disolvate
Kim, Namseok; Yoon, Yeahsel; Lee, Ha-Jin; Yoon, Sungho; Acta Crystallographica Section E 68 (2012) m1264–m1265; doi:10.1107/S1600536812038391

data_2236593
_publ_section_title
;
 Bis(\m-4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-\k^2^<i>O</i>:<i>O</i>')bis[aqua(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-\k<i>O</i>)(pyridine-\k<i>N</i>)cobalt(II)]
 diethyl ether disolvate
;
_journal_coeditor_code           RU2042
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1264
_journal_page_last               m1265
_journal_paper_doi               10.1107/S1600536812038391
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Co2 (C19 H11 F2 O2)4 (C5 H5 N)2 (H2 O)2], 2C4 H10 O'
_chemical_formula_moiety         'C86 H58 Co2 F8 N2 O10 , 2(C4 H10 O)'
_chemical_formula_sum            'C94 H78 Co2 F8 N2 O12'
_chemical_formula_weight         1697.44
_chemical_name_systematic
;Bis(\m-4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-
\k^2^<i>O</i>:<i>O</i>')bis[aqua(4,4''-difluoro-1,1':3',1''-terphenyl-
2'-carboxylato-\k<i>O</i>)(pyridine-\k<i>N</i>)cobalt(II)]
diethyl ether disolvate
;
_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                113.199(3)
_cell_angle_beta                 91.182(3)
_cell_angle_gamma                113.336(3)
_cell_formula_units_Z            1
_cell_length_a                   12.0347(16)
_cell_length_b                   14.0597(18)
_cell_length_c                   14.3547(18)
_cell_measurement_reflns_used    3108
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.24
_cell_volume                     2004.4(5)
_computing_cell_refinement       '<i>SAINT</i>  (Bruker, 2000)'
_computing_data_collection       '<i>SMART</i>  (Bruker, 2000)'
_computing_data_reduction        '<i>SAINT</i>  (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.1067
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15130
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.828
_refine_diff_density_min         -1.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0709
_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^)+(0.0806P)^2^+3.4487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.2387
_reflns_number_gt                4923
_reflns_number_total             9861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ru2042.cif
_cod_data_source_block           I
_cod_original_cell_volume        2004.4(4)
_cod_database_code               2236593
_cod_database_fobs_code          2236593