<i>catena</i>-Poly[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)]-μ-4-carboxyphenoxyacetato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'']
Gao, Shan; Huo, Li-Hua; Gu, Chang-Sheng; Liu, Ji-Wei; Zhao, Jing-Gui; Acta Crystallographica Section E 61 (2005) m496–m498; doi:10.1107/S1600536805003673

data_2205321
_publ_section_title
<i>catena</i>-Poly[[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]-\m-4-carboxyphenoxyacetato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'']
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m496
_journal_page_last               m498
_journal_paper_doi               10.1107/S1600536805003673
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C9 H6 O5) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C21 H16 Co N2 O6'
_chemical_formula_sum            'C21 H16 Co N2 O6'
_chemical_formula_weight         451.29
_chemical_name_systematic
;
catena-Poly[[aqua(1,10-phenanthroline-\k^2^N,N')cobalt(II)]-\m-4-
carboxyphenoxyacetato-\k^3^O,O':O'']
;
_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
_cell_angle_alpha                70.73(3)
_cell_angle_beta                 67.49(3)
_cell_angle_gamma                83.26(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5043(19)
_cell_length_b                   9.812(2)
_cell_length_c                   11.584(2)
_cell_measurement_reflns_used    7059
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      3.85
_cell_volume                     942.0(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8864
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.537
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0514
_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^)+(0.082P)^2^+0.3727P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                3639
_reflns_number_total             4264
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6102.cif
_cod_data_source_block           I
_cod_database_code               2205321
_cod_database_fobs_code          2205321