Poly[[[aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')zinc(II)]-μ-2-nitroterephthalato-κ^2^<i>O</i>^1^:<i>O</i>^4^] monohydrate]
Li, Hui-Min; Yuan, Hong-Bo; Yang, Shi-Yao; Huang, Rong-Bin; Acta Crystallographica Section E 66 (2010) m983–m984; doi:10.1107/S1600536810023615

data_2226980
_publ_section_title
;
 Poly[[[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')zinc(II)]-\m-2-nitroterephthalato-\k^2^<i>O</i>^1^:<i>O</i>^4^]
 monohydrate]
;
_journal_coeditor_code           KP2266
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m983
_journal_page_last               m984
_journal_paper_doi               10.1107/S1600536810023615
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C8 H3 N O6) (C10 H8 N2) (H2 O)] , H2 O'
_chemical_formula_moiety         'C18 H13 N3 O7 Zn, H2 O'
_chemical_formula_sum            'C18 H15 N3 O8 Zn'
_chemical_formula_weight         466.70
_chemical_name_systematic
;
Poly[[[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')zinc(II)]-\m-
2-nitroterephthalato-\k^2^<i>O</i>^1^:<i>O</i>^4^] monohydrate]
;
_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                84.5580(10)
_cell_angle_beta                 76.8630(10)
_cell_angle_gamma                73.6920(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5570(5)
_cell_length_b                   9.1074(5)
_cell_length_c                   12.2060(7)
_cell_measurement_reflns_used    4213
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.5031
_cell_measurement_theta_min      2.3313
_cell_volume                     888.58(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type
'Bruker SMART APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5326
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.6480
_exptl_absorpt_correction_T_min  0.5899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0588P)^2^+0.3020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                3739
_reflns_number_total             3915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kp2266.cif
_cod_data_source_block           I
_cod_database_code               2226980
_cod_database_fobs_code          2226980