Hydrothermal syntheses, crystal structures and physical properties of a new family of energetic coordination polymers with nitrogen-rich ligand N-[2-(1H-tetrazol-5-yl)ethyl]glycine
Wang, Shuai-Hua; Zheng, Fa-Kun; Wu, Mei-Feng; Liu, Zhi-Fa; Chen, Jun; Guo, Guo-Cong; Wu, A-Qing; CrystEngComm 15 (2013) 2616–; doi:10.1039/c3ce27048c

data_7209729
_publ_section_title
;
 Hydrothermal syntheses, crystal structures and physical properties of a
 new family of energetic coordination polymers with nitrogen-rich ligand
 N-[2-(1H-tetrazol-5-yl)ethyl]glycine
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2616
_journal_paper_doi               10.1039/c3ce27048c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '[Zn(tzeg)]n '
_chemical_formula_sum            'C5 H7 N5 O2 Zn'
_chemical_formula_weight         234.53
_chemical_melting_point          ?
_chemical_name_common            '[Zn(tzeg)]n'
_chemical_name_systematic        '[Zn(tzeg)]n'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   21.7900(10)
_cell_length_b                   21.7900(10)
_cell_length_c                   6.9741(5)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4123
_cell_measurement_theta_min      2.6439
_cell_volume                     3311.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10428
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    2.940
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0400P)^2^+11.3216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                1417
_reflns_number_total             1519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27048c.txt
_cod_data_source_block           88
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'I 4(1)/a'
_cod_database_code               7209729