<i>catena</i>-Poly[[[diaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] dinitrate 4,4'-bipyridine hemisolvate monohydrate]
Xu, Shan; Dai, Yong-Cheng; Qiu, Qi-Ming; Jin, Qiong-Hua; Zhang, Cun-Lin; Acta Crystallographica Section E 68 (2012) m1222–m1223; doi:10.1107/S1600536812036318

data_2236344
_publ_section_title
;
 <i>catena</i>-Poly[[[diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 dinitrate 4,4'-bipyridine hemisolvate monohydrate]
;
_journal_coeditor_code           HY2580
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1222
_journal_page_last               m1223
_journal_paper_doi               10.1107/S1600536812036318
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Zn (C10 H8 N2) (C12 H8 N2) (H2 O)2] (N O3)2, 0.5C10 H8 N2, H2 O'
_chemical_formula_moiety
'C22 H20 N4 O2 Zn 2+, 2(N O3 -), 0.5(C10 H8 N2), H2 O'
_chemical_formula_sum            'C27 H26 N7 O9 Zn'
_chemical_formula_weight         657.94
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc]-
\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>'] dinitrate 4,4'-bipyridine
hemisolvate 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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.4870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3910(11)
_cell_length_b                   13.0561(13)
_cell_length_c                   19.8509(18)
_cell_measurement_reflns_used    3365
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      2.41
_cell_volume                     2870.9(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14110
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.8516
_exptl_absorpt_correction_T_min  0.7385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0523P)^2^+3.4384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                3309
_reflns_number_total             5072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2580.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236344
_cod_database_fobs_code          2236344