Substituted group directed assembly of zinc coordination compounds based on bifunctional ligands, from mono, di to tristetrazole-carboxylate
Li, Qiao-Yun; Tian, He; Li, Xiu Yun; Zou, Jian Hua; Mei, Guo Dong; Qiu, Li Jun; Wei, Bo; Yang, Gao-Wen; RSC Adv.  (2015) –; doi:10.1039/C5RA03848K

data_7220133
_publ_section_title
;
 Substituted group directed assembly of zinc coordination compounds based
 on bifunctional ligands, from mono, di to tristetrazole-carboxylate
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA03848K
_journal_year                    2015
_chemical_formula_moiety
'C30 H42 N24 O24 Zn3, 2(C2 H6 O), 2(C H3 O), 4(H2 O)'
_chemical_formula_sum            'C36 H68 N24 O32 Zn3'
_chemical_formula_weight         1545.25
_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
;
2015-02-03 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                65.49(3)
_cell_angle_beta                 77.19(3)
_cell_angle_gamma                79.62(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5225(17)
_cell_length_b                   13.641(3)
_cell_length_c                   14.685(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1507.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku mercury'
_diffrn_measurement_method       \w
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12804
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.7724
_exptl_absorpt_correction_T_min  0.7460
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.646
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+7.1830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                3652
_reflns_number_total             5284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra03848k7.cif
_cod_data_source_block           t
_cod_original_cell_volume        1507.2(5)
_cod_database_code               7220133