<i>catena</i>-Poly[[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc]-μ-pyridine-2,3-dicarboxylato-κ^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^2'^,<i>O</i>^3^] monohydrate]
Qin, Zhen-Hua; Lou, Shu-Fang; Wang, Na; Wang, Fu-Yu; Acta Crystallographica Section E 67 (2011) m864–; doi:10.1107/S1600536811020344

data_2230700
_publ_section_title
;
 <i>catena</i>-Poly[[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc]-\m-pyridine-2,3-dicarboxylato-\k^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^2'^,<i>O</i>^3^]
 monohydrate]
;
_journal_coeditor_code           HY2421
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m864
_journal_paper_doi               10.1107/S1600536811020344
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C7 H3 N O4) (C12 H8 N2)], H2 O'
_chemical_formula_moiety         'C19 H11 N3 O4 Zn, H2 O'
_chemical_formula_sum            'C19 H13 N3 O5 Zn'
_chemical_formula_weight         428.69
_chemical_name_systematic
;
<i>catena</i>-Poly[[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc]-
\m-pyridine-2,3-dicarboxylato-
\k^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^2'^,<i>O</i>^3^] monohydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2099(8)
_cell_length_b                   11.6922(8)
_cell_length_c                   23.2513(15)
_cell_measurement_reflns_used    4015
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.75
_cell_volume                     3319.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30212
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.8386
_exptl_absorpt_correction_T_min  0.7212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.759
_refine_diff_density_min         -1.017
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0506
_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^)+(0.1103P)^2^+4.4449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                3010
_reflns_number_total             3802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2421.cif
_cod_data_source_block           I
_cod_database_code               2230700
_cod_database_fobs_code          2230700