<i>catena</i>-Poly[[aqua(1,10-phenanthroline)cobalt(II)]-μ-4,4'-(propane-1,3-diyldioxy)dibenzoato]
Shen, Su-Mei; Acta Crystallographica Section E 65 (2009) m1164–; doi:10.1107/S1600536809035089

data_2223391
_publ_section_title
<i>catena</i>-Poly[[aqua(1,10-phenanthroline)cobalt(II)]-\m-4,4'-(propane-1,3-diyldioxy)dibenzoato]
_journal_coeditor_code           HB5085
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1164
_journal_paper_doi               10.1107/S1600536809035089
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C17 H14 O6) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C29 H24 Co N2 O7'
_chemical_formula_sum            'C29 H24 Co N2 O7'
_chemical_formula_weight         571.43
_chemical_name_systematic
;
<i>catena</i>-Poly[[aqua(1,10-phenanthroline)cobalt(II)]-\m-4,4'-(propane-
1,3-diyldioxy)dibenzoato]
;
_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                68.433(3)
_cell_angle_beta                 87.673(4)
_cell_angle_gamma                74.635(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5967(17)
_cell_length_b                   11.432(2)
_cell_length_c                   14.423(3)
_cell_measurement_reflns_used    4499
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.52
_cell_volume                     1268.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.1115
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6503
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.52
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.9241
_exptl_absorpt_correction_T_min  0.8502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4499
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0392
_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^)+(0.01P)^2^+0.001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                2242
_reflns_number_total             4499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5085.cif
_cod_data_source_block           I
_cod_database_code               2223391
_cod_database_fobs_code          2223391