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_2020882
_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          '[Cd3 (C10 H8 N5 O)6]'
_chemical_formula_moiety         'C60 H48 Cd3 N30 O6'
_chemical_formula_sum            'C60 H48 Cd3 N30 O6'
_chemical_formula_weight         1622.48
_chemical_name_systematic
Hexakis[\m~2~-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^]tricadmium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.58(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.035(4)
_cell_length_b                   13.401(3)
_cell_length_c                   25.119(5)
_cell_measurement_reflns_used    24115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.452
_cell_measurement_theta_min      3.041
_cell_volume                     6464(3)
_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 0.998
_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  0.0363
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.442
_diffrn_reflns_theta_min         3.040
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(RAPID-AUTO; Rigaku, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0303P)^2^+8.4520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                5710
_reflns_number_total             7371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3129sup1.cif
_cod_data_source_block           complex3
_cod_database_code               2020882
_cod_database_fobs_code          2020882
_shelx_hkl_checksum              84165
_shelx_res_checksum              62142