Triaqua[3-(4-carboxylatophenoxy)propionato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)
Li-Li Kong; Shan Gao; Li-Hua Huo; Acta Crystallographica Section E 63 (2007) m2800–m2801; doi:10.1107/S1600536807051318

data_2215830
_publ_section_title
Triaqua[3-(4-carboxylatophenoxy)propionato-\k<i>O</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
_journal_coeditor_code           BX2110
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2800
_journal_page_last               m2801
_journal_paper_doi               10.1107/S1600536807051318
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C10 H8 O5) (C12 H8 N2) (H2 O)3]'
_chemical_formula_moiety         'C22 H22 N2 O8 Zn'
_chemical_formula_sum            'C22 H22 N2 O8 Zn'
_chemical_formula_weight         507.79
_chemical_name_systematic
;
Triaqua[3-(4-carboxylatophenoxy)propionato-\kO](1,10-phenanthroline-
\k^2^N,N')zinc(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           SHELXL-97
_cell_angle_alpha                113.31(3)
_cell_angle_beta                 103.62(3)
_cell_angle_gamma                100.99(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7101(15)
_cell_length_b                   12.987(3)
_cell_length_c                   13.059(3)
_cell_measurement_reflns_used    9001
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.09
_cell_volume                     1106.5(6)
_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 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10928
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.8009
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5015
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0315
_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^)+(0.041P)^2^+0.6471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                4188
_reflns_number_total             5015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2110.cif
_cod_data_source_block           I
_cod_original_cell_volume        1106.4(4)
_cod_database_code               2215830
_cod_database_fobs_code          2215830