Crystal structure of bis(2,2'-bipyridine-N,N')-(nitrato-O)zinc(II) nitrate monohydrate, [Zn(C10H8N2)(NO3)][NO3] · H2O
Lianwen Zhou; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 27–; doi:

data_8103122
_publ_section_title
;
 Crystal structure of bis(2,2'-bipyridine-N,N')-(nitrato-O)zinc(II)
 nitrate monohydrate, [Zn(C10H8N2)(NO3)][NO3] &#x00B7; H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              27
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C20 H16 N5 O3 Zn, N O3, H2 O'
_chemical_formula_sum            'C20 H18 N6 O7 Zn'
_chemical_formula_weight         519.77
_chemical_name_systematic
;
Bis(2,2'-bipyridine-N,N')-(nitrato-O)-zinc(ii) nitrate 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                73.974(13)
_cell_angle_beta                 88.431(14)
_cell_angle_gamma                90.023(9)
_cell_formula_units_Z            2
_cell_length_a                   7.472(5)
_cell_length_b                   9.992(8)
_cell_length_c                   15.012(15)
_cell_measurement_reflns_used    1265
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.364
_cell_measurement_theta_min      2.356
_cell_volume                     1076.8(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5428
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.8045
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0933P)^2^+0.5328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                2974
_reflns_number_total             3731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3334.cff
_cod_data_source_block           test
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103122