<i>catena</i>-Poly[[[aquazinc(II)]-μ-<i>N</i>-(3-carboxy-2-oxidobenzylidene)glycinato-κ^4^<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>''] monohydrate]
Wu, Zhi-Hong; Zhou, Ying-Hua; Cai, Jin-Hua; Acta Crystallographica Section E 63 (2007) m2223–m2224; doi:10.1107/S1600536807035647

data_2214564
_publ_section_title
;<i>catena</i>-Poly[[[aquazinc(II)]-\m-<i>N</i>-(3-carboxy-2-oxidobenzylidene)glycinato-\k^4^<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>'']
 monohydrate]
;
_journal_coeditor_code           BX2099
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2223
_journal_page_last               m2224
_journal_paper_doi               10.1107/S1600536807035647
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C10 H7 N O5) (H2 O)] , H2 O'
_chemical_formula_moiety         'C10 H9 N O6 Zn , H2 O'
_chemical_formula_sum            'C10 H11 N O7 Zn'
_chemical_formula_weight         322.59
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aquazinc(II)]-\m-<i>N</i>-(3-carboxy-2-
oxidobenzylidene)glycinato-\k^4^<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>'']
monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.781(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3985(9)
_cell_length_b                   6.8730(7)
_cell_length_c                   19.637(2)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      3.105
_cell_volume                     1133.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5599
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.43
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.871
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.7019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                2171
_reflns_number_total             2479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2099.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214564
_cod_database_fobs_code          2214564