Bis[3-(4-carboxyphenoxy)propionato-κ<i>O</i>]bis[3-(4-carboxyphenoxy)propionic acid-κ<i>O</i>]bis(pyridine-κ<i>N</i>)cobalt(II)
Li-Li Kong; Shan Gao; Li-Hua Huo; Acta Crystallographica Section E 63 (2007) m2554–m2554; doi:10.1107/S1600536807045229

data_2215350
_publ_section_title
;Bis[3-(4-carboxyphenoxy)propionato-\k<i>O</i>]bis[3-(4-carboxyphenoxy)propionic
 acid-\k<i>O</i>]bis(pyridine-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           BG2101
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2554
_journal_page_last               m2554
_journal_paper_doi               10.1107/S1600536807045229
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C10 H9 O5)2 (C10 H10 O5)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C50 H48 Co N2 O20'
_chemical_formula_sum            'C50 H48 Co N2 O20'
_chemical_formula_weight         1055.83
_chemical_name_common
;
Bis[(pyridine-\kN)-di-3-(4-carboxylatophenoxy)propionato-\kO]-cobalt(II)
;
_chemical_name_systematic
;Bis[3-(4-carboxyphenoxy)propionato-\k<i>O</i>]bis[3-
(4-carboxyphenoxy)propionic
 acid-\k<i>O</i>]bis(pyridine-\k<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           SHELXL97
_cell_angle_alpha                76.58(3)
_cell_angle_beta                 76.53(3)
_cell_angle_gamma                78.94(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2621(17)
_cell_length_b                   8.7358(17)
_cell_length_c                   17.502(4)
_cell_measurement_reflns_used    7199
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.05
_cell_volume                     1182.2(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11688
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             549
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.976
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0557
_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^)+(0.116P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.2150
_reflns_number_gt                2748
_reflns_number_total             5356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2101.cif
_cod_data_source_block           I
_cod_database_code               2215350
_cod_database_fobs_code          2215350