Metal-directed assembly of coordination polymers with the versatile ligand 2-(1H-benzotriazol-1-yl) acetic acid: from discrete structures to two-dimensional networks
Wang, Jin-Hua; Tang, Gui-Mei; Wang, Yong-Tao; Qin, Ting-Xiao; Ng, Seik Weng; CrystEngComm 16 (2014) 2660–; doi:10.1039/c3ce42099j

data_7214142
_publ_section_title
;
 Metal-directed assembly of coordination polymers with the versatile
 ligand 2-(1H-benzotriazol-1-yl) acetic acid: from discrete structures to
 two-dimensional networks
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2660
_journal_paper_doi               10.1039/c3ce42099j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'Zn (H2 O) (C8 H6 N3 O2)2'
_chemical_formula_sum            'C16 H14 N6 O5 Zn'
_chemical_formula_weight         435.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.003(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3029(10)
_cell_length_b                   15.8363(12)
_cell_length_c                   8.0520(6)
_cell_measurement_reflns_used    4359
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6149
_cell_measurement_theta_min      2.5723
_cell_volume                     1694.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7309
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.5861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1945
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.6964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                1830
_reflns_number_total             1945
_reflns_threshold_expression     I2>2\s(I)
_cod_data_source_file            c3ce42099j.txt
_cod_data_source_block           compound_5
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7214142