<i>catena</i>-Poly[[[aquabis(4,4'-bipyridine-κ<i>N</i>)zinc]-μ-<small>L</small>-tyrosinato-κ^3^<i>N</i>,<i>O</i>^1^:<i>O</i>^1'^] nitrate dihydrate]
Li, Shu-Qiang; Hu, Ning-Hai; Acta Crystallographica Section E 67 (2011) m884–m885; doi:10.1107/S1600536811021088

data_2230691
_publ_section_title
;
 <i>catena</i>-Poly[[[aquabis(4,4'-bipyridine-\k<i>N</i>)zinc]-\m-<small>L</small>-tyrosinato-\k^3^<i>N</i>,<i>O</i>^1^:<i>O</i>^1'^]
 nitrate dihydrate]
;
_journal_coeditor_code           HG5047
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m884
_journal_page_last               m885
_journal_paper_doi               10.1107/S1600536811021088
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Zn (C9 H10 N O3) (C10 H8 N2)2 (H2 O)] N O3, 2H2 O'
_chemical_formula_moiety         'C29 H28 N5 O4 Zn +, N O3 -, 2(H2 O)'
_chemical_formula_sum            'C29 H32 N6 O9 Zn'
_chemical_formula_weight         673.98
_chemical_name_systematic
;
<i>catena</i>-Poly[[aquabis(4,4'-bipyridine-\k<i>N</i>)zinc
-\m-L-tyrosinato-\k^3^<i>N</i>,<i>O</i>^1^:<i>O</i>^1'^] nitrate
dihydrate]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.897(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.737(3)
_cell_length_b                   10.351(2)
_cell_length_c                   12.921(3)
_cell_measurement_reflns_used    5180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.01
_cell_volume                     1505.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7908
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.8300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.415
_refine_ls_abs_structure_details 'Flack (1983), 2352 Friedel pairs'
_refine_ls_abs_structure_Flack   0.045(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0098P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                3621
_reflns_number_total             5199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2230691
_cod_database_fobs_code          2230691