A two-dimensional Zn^II^ coordination polymer constructed by benzotriazole-5-carboxylate and 1,4,8,9-tetraazatriphenylene
Lu, Rui-Yun; Luan, Guo-You; Han, Zheng-Bo; Acta Crystallographica Section C 66 (2010) m283–m285; doi:10.1107/S0108270110033998

data_2017863
_publ_section_title
;
 A two-dimensional Zn^II^ coordination polymer constructed by
 benzotriazole-5-carboxylate and 1,4,8,9-tetraazatriphenylene
;
_journal_coeditor_code           SQ3250
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m283
_journal_page_last               m285
_journal_paper_doi               10.1107/S0108270110033998
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C7 H3 N3 O2) (C14 H8 N4)] , 0.25H2 O'
_chemical_formula_moiety         'C21 H11 N7 O2 Zn , 0.25H2 O'
_chemical_formula_sum            'C21 H11.5 N7 O2.25 Zn'
_chemical_formula_weight         463.24
_chemical_name_systematic
;
Poly[[(\m~3~-benzotriazole-5-carboxylato-
\k^4^<i>N</i>^1^:<i>N</i>^3^:<i>O</i>,<i>O</i>')(1,4,8,9-tetraazatriphenylene-
\k^2^<i>N</i>^8^,<i>N</i>^9^)zinc(II)] 0.25-hydrate]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.3649(9)
_cell_length_b                   8.6087(4)
_cell_length_c                   23.8669(12)
_cell_measurement_reflns_used    8475
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.35
_cell_volume                     3567.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27994
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  0.7319
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                2865
_reflns_number_total             3509
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3250.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C21 H11.50 N7 O2.25 Zn'
_cod_database_code               2017863