((1H-tetrazol-5-yl) methyl) pyridine-based metal coordination complexes: in situ tetrazole synthesis, crystal structures, luminescence properties
Dong, Ruoting; Chen, Xinli; Li, Qianhong; Hu, Mingyuan; Huang, Lanfen; Li, Chuwen; Shen, Moyuan; Deng, Hong; CrystEngComm 17 (2015) 1305–; doi:10.1039/C4CE01981D

data_7219076
_publ_section_title
;
 ((1H-tetrazol-5-yl) methyl) pyridine-based metal coordination complexes:
 in situ tetrazole synthesis, crystal structures, luminescence properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1305
_journal_paper_doi               10.1039/C4CE01981D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C7 H9 Cd2 N5 O6 S'
_chemical_formula_sum            'C7 H9 Cd2 N5 O6 S'
_chemical_formula_weight         516.05
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-19 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9012(13)
_cell_length_b                   14.0247(14)
_cell_length_c                   7.0282(7)
_cell_measurement_temperature    273(2)
_cell_volume                     1271.7(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.936
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7484
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.512
_diffrn_reflns_theta_min         2.145
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.695
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(4)
_refine_ls_extinction_coef       0.0037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.3832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0470
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                2874
_reflns_number_total             2932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01981d2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7219071--7219076.cif.'
_cod_database_code               7219076
_shelx_estimated_absorpt_t_min   0.437
_shelx_estimated_absorpt_t_max   0.618
_shelxl_version_number           2013-4
_shelx_res_checksum              57835