((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_7219073
_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         'C28 H24 Cd3 N26'
_chemical_formula_sum            'C28 H24 Cd3 N26'
_chemical_formula_weight         1061.93
_chemical_name_systematic
;
?
;
_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
;
2009-06-19 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                61.068(2)
_cell_angle_beta                 79.796(2)
_cell_angle_gamma                71.950(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4625(3)
_cell_length_b                   10.8617(4)
_cell_length_c                   10.8624(4)
_cell_measurement_reflns_used    4465
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.26
_cell_volume                     928.50(6)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_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  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13929
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.7777
_exptl_absorpt_correction_T_min  0.7191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.043
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0531P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                2907
_reflns_number_total             4465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01981d2.cif
_cod_data_source_block           mm
_cod_depositor_comments
'Adding full bibliography for 7219071--7219076.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219073