A series of coordination polymers based on a 5-(3′-amine-1′H-pyrazol-4′-yl)-1H-tetrazole ligand: synthesis, structure and properties
Tian, Li; Niu, Zheng; Liu, Zhong-Yi; Zhou, Shang-Yong; Cheng, Peng; CrystEngComm 15 (2013) 10094–; doi:10.1039/c3ce41462k

data_7211390
_publ_section_title
;
 A series of coordination polymers based on a
 5-(3&#x2032;-amine-1&#x2032;H-pyrazol-4&#x2032;-yl)-1H-tetrazole ligand:
 synthesis, structure and properties
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10094
_journal_paper_doi               10.1039/c3ce41462k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C8 H8 N14 O3 Zn'
_chemical_formula_weight         417.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 129.908(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2502(7)
_cell_length_b                   16.8656(10)
_cell_length_c                   12.7981(10)
_cell_measurement_temperature    153(2)
_cell_volume                     1366.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9219
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  0.9130
_exptl_absorpt_correction_T_min  0.5242
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.905
_refine_diff_density_min         -4.460
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2323
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.1135
_refine_ls_shift/su_max          0.168
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0075P)^2^+97.1534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2805
_refine_ls_wR_factor_ref         0.2821
_reflns_number_gt                2022
_reflns_number_total             2323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41462k.txt
_cod_data_source_block           p090928q
_cod_original_cell_volume        1366.00(18)
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               7211390