<i>catena</i>-Poly[dipropylammonium [[bis(benzotriazolato-κ<i>N</i>^1^)zinc(II)]-μ-benzotriazolato-κ^2^<i>N</i>^1^:<i>N</i>^3^]]
Xu, Liping; Acta Crystallographica Section E 65 (2009) m884–; doi:10.1107/S160053680902563X

data_2222606
_publ_section_title
;<i>catena</i>-Poly[dipropylammonium
 [[bis(benzotriazolato-\k<i>N</i>^1^)zinc(II)]-\m-benzotriazolato-\k^2^<i>N</i>^1^:<i>N</i>^3^]]
;
_journal_coeditor_code           BX2217
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m884
_journal_paper_doi               10.1107/S160053680902563X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C6 H16 N) [Zn (C6 H4 N3)3 ]'
_chemical_formula_moiety         'C6 H16 N +, C18 H12 N9 Zn -'
_chemical_formula_sum            'C24 H28 N10 Zn'
_chemical_formula_weight         521.93
_chemical_name_systematic
;
<i>catena</i>-Poly[dipropylammonium
[[bis(benzotriazolato-\k<i>N</i>^1^)zinc(II)]-\m-
benzotriazolato-\k^2^<i>N</i>^1^:<i>N</i>^3^]]
;
_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                 104.212(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9439(15)
_cell_length_b                   9.8058(13)
_cell_length_c                   21.585(3)
_cell_measurement_reflns_used    12055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.600
_cell_measurement_theta_min      2.0
_cell_volume                     2450.7(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11639
_diffrn_reflns_theta_full        24.60
_diffrn_reflns_theta_max         24.60
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.322
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                2645
_reflns_number_total             4107
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2217.cif
_cod_data_source_block           I
_cod_original_cell_volume        2450.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222606
_cod_database_fobs_code          2222606