Manganese(II), lead(II) and cadmium(II) coordination complexes containing a tetrazole-based acylamide ligand: synthesis and the influence of the metal ions on the structures
Lin, Xiao-Ying; Zheng, Qin-Qin; Gong, Ling-Zhu; Liu, Ya-Min; Liu, Min-Yi; Liu, Xin-Zhong; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229617018101

data_2020881
_publ_section_title
;
 Manganese(II), lead(II) and cadmium(II) coordination complexes containing
 a tetrazole-based acylamide ligand: synthesis and the influence of the
 metal ions on the structures
;
_journal_coeditor_code           YF3129
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617018101
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Pb2 (C10 H8 N5 O)4 (H2 O)2]'
_chemical_formula_moiety         'C40 H36 N20 O6 Pb2'
_chemical_formula_sum            'C40 H36 N20 O6 Pb2'
_chemical_formula_weight         1307.27
_chemical_name_systematic
Bis[\m-5-(3-phenylprop-2-enamido)-1<i>H</i>-1,2,3,4-tetrazol-1-ido]-\k^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^2^;\k^3^<i>N</i>^2^:<i>N</i>^1^,<i>O</i>-bis{aqua[5-(3-phenylprop-2-enamido)-1<i>H</i>-1,2,3,4-tetrazol-1-ido-\k^2^<i>N</i>^1^,<i>O</i>]lead(II)}
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.30(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1343(18)
_cell_length_b                   14.260(3)
_cell_length_c                   16.985(3)
_cell_measurement_reflns_used    7470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.09
_cell_volume                     2211.8(7)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2002)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2002)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2004)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17727
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.099
_exptl_absorpt_coefficient_mu    7.674
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(RAPID-AUTO; Rigaku, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.374
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+2.2723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                4822
_reflns_number_total             5037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3129sup1.cif
_cod_data_source_block           complex2
_cod_database_code               2020881
_cod_database_fobs_code          2020881
_shelx_hkl_checksum              11517
_shelx_res_checksum              31295