The one-dimensional chain polymer of aqua(tyrosinato)zinc(II)
Dong-Qing Li; Jian Zhou; Xing Liu; Acta Crystallographica Section C 63 (2007) m371–m373; doi:10.1107/S010827010703185X

data_2016103
_publ_section_title
;
 The one-dimensional chain polymer of aqua(tyrosinato)zinc(II)
;
_journal_coeditor_code           SF3044
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m371
_journal_page_last               m373
_journal_paper_doi               10.1107/S010827010703185X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C9 H7 N O3) (H2 O)]'
_chemical_formula_moiety         'C9 H9 N O4 Zn'
_chemical_formula_sum            'C9 H9 N O4 Zn'
_chemical_formula_weight         260.54
_chemical_name_systematic
;
catena-poly[[aquazinc(II)]-\m~3~-tyrosinato]
;
_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                65.336(3)
_cell_angle_beta                 75.334(3)
_cell_angle_gamma                78.440(3)
_cell_formula_units_Z            2
_cell_length_a                   5.8633(12)
_cell_length_b                   9.681(2)
_cell_length_c                   9.772(2)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.33
_cell_volume                     484.82(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_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      273(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3474
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.524
_exptl_absorpt_correction_T_max  0.8633
_exptl_absorpt_correction_T_min  0.7189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1841
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.6760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                1645
_reflns_number_total             1841
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            sf3044.cif
_cod_data_source_block           I
_cod_original_cell_volume        484.81(17)
_cod_database_code               2016103
_cod_database_fobs_code          2016103