Bis(5-aminoisoquinoline)diazidozinc(II)
Zhi-Xin Miao; Min Shao; Ming-Xing Li; Acta Crystallographica Section E 63 (2007) m1808–m1808; doi:10.1107/S1600536807026700

data_2214225
_publ_section_title
;
 Bis(5-aminoisoquinoline)diazidozinc(II)
;
_journal_coeditor_code           HB2440
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1808
_journal_page_last               m1808
_journal_paper_doi               10.1107/S1600536807026700
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (N3)2 (C9 H8 N2)2]'
_chemical_formula_moiety         'C18 H16 N10 Zn'
_chemical_formula_sum            'C18 H16 N10 Zn'
_chemical_formula_weight         437.78
_chemical_name_systematic
;
Bis(5-aminoisoquinoline)diazidozinc(II)
;
_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                   14.4330(4)
_cell_length_b                   16.0837(4)
_cell_length_c                   16.4677(5)
_cell_measurement_reflns_used    5531
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      2.82
_cell_volume                     3822.75(18)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22267
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0317P)^2^+1.8397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                2560
_reflns_number_total             3338
_reflns_threshold_expression     I>\2s(I)
_cod_data_source_file            hb2440.cif
_cod_data_source_block           I
_cod_database_code               2214225
_cod_database_fobs_code          2214225