Tris(3,3'-diamino-2,2'-bipyridine)zinc(II) dinitrate
Wu, Chang-Ju; Chen, Ju-Na; Shi, Jing-Min; Acta Crystallographica Section E 63 (2007) m2668–m2668; doi:10.1107/S1600536807048192

data_2216041
_publ_section_title
;
 Tris(3,3'-diamino-2,2'-bipyridine)zinc(II) dinitrate
;
_journal_coeditor_code           LH2515
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2668
_journal_page_last               m2668
_journal_paper_doi               10.1107/S1600536807048192
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn(C10 H10 N4)3](N O3)2'
_chemical_formula_moiety         'C30 H30 N12 Zn 2+ , 2N O3 -'
_chemical_formula_sum            'C30 H30 N14 O6 Zn'
_chemical_formula_weight         748.05
_chemical_name_systematic
;
Tris(3,3'-diamino-2,2'-bipyridine)zinc(II) bis(nitrate)
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.6116(19)
_cell_length_b                   14.6116(19)
_cell_length_c                   13.199(4)
_cell_measurement_reflns_used    918
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.0425
_cell_measurement_theta_min      2.2295
_cell_volume                     2440.4(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4419
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.9222
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.183
_refine_ls_abs_structure_details 'Flack (1983), with 469 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0391P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                1005
_reflns_number_total             1072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2515.cif
_cod_data_source_block           I
_cod_original_cell_volume        2440.4(8)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               2216041
_cod_database_fobs_code          2216041