Metal(ii) complex based on 5-[4-(1H-imidazol-1-yl)phenyl]-2H-tetrazole: the effect of the ligand on the electrodes in a lead-acid battery
Gong, Yun; Zhang, Pan; Jiang, Penggang; Lin, Jianhua; CrystEngComm 17 (2015) 1056–; doi:10.1039/C4CE01963F

data_7218928
_publ_section_title
;
 Metal(ii) complex based on 5-[4-(1H-imidazol-1-yl)phenyl]-2H-tetrazole:
 the effect of the ligand on the electrodes in a lead-acid battery
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1056
_journal_paper_doi               10.1039/C4CE01963F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C20 H16 N12 O Pb'
_chemical_formula_weight         647.64
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-03-03 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                66.1160(10)
_cell_angle_beta                 71.702(2)
_cell_angle_gamma                68.8200(10)
_cell_formula_units_Z            4
_cell_length_a                   10.7700(11)
_cell_length_b                   14.5781(14)
_cell_length_c                   15.7165(18)
_cell_measurement_reflns_used    4451
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.312
_cell_measurement_theta_min      2.279
_cell_volume                     2062.8(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.1103
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10239
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    8.223
_exptl_absorpt_correction_T_max  0.23
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.606
_refine_diff_density_min         -3.310
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0747P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                5225
_reflns_number_total             7123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01963f2.cif
_cod_data_source_block           120521d
_cod_depositor_comments
'Adding full bibliography for 7218928--7218930.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218928