Three Coordination Polymers Based on 1H-Tetrazole (HTz) Generated via in Situ Decarboxylation: Synthesis, Structures, and Selective Gas Adsorption Properties
Zhong, Di-Chang; Lu, Wen-Guan; Jiang, Long; Feng, Xiao-Long; Lu, Tong-Bu; Crystal Growth & Design 10 (2010) 739–; doi:10.1021/cg901128k

data_4502406
_publ_section_title
;
 Three Coordination Polymers Based on 1H-Tetrazole (HTz) Generated via in
 Situ Decarboxylation: Synthesis, Structures, and Selective Gas Adsorption
 Properties
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              739
_journal_paper_doi               10.1021/cg901128k
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C3 H4 Cu2 N12 O'
_chemical_formula_weight         351.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.55130(10)
_cell_length_b                   14.0864(2)
_cell_length_c                   7.55280(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.42
_cell_measurement_theta_min      6.28
_cell_volume                     1016.18(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3606
_diffrn_reflns_theta_full        63.42
_diffrn_reflns_theta_max         63.42
_diffrn_reflns_theta_min         6.28
_exptl_absorpt_coefficient_mu    5.350
_exptl_absorpt_correction_T_max  0.4815
_exptl_absorpt_correction_T_min  0.3600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (SHELDRICK, 1996)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+9.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                754
_reflns_number_total             840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901128k_si_003.cif
_cod_data_source_block           exp_8294
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4502406