Synthesis, structure and adsorption of coordination polymers constructed from 3,3′,5,5′-azobenzenetetracarboxylic acid and Zn ions
Xing, Feifei; Jia, Juan; Liu, Licong; Zhong, Lina; Shao, Min; Bai, Yue-ling; Zhao, Yongmei; Zhu, Shourong; He, Xiang; Li, Mingxing; CrystEngComm 15 (2013) 4970–; doi:10.1039/c3ce40174j

data_7210783
_publ_section_title
;
 Synthesis, structure and adsorption of coordination polymers constructed
 from 3,3&#x2032;,5,5&#x2032;-azobenzenetetracarboxylic acid and Zn ions
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4970
_journal_paper_doi               10.1039/c3ce40174j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C42 H30 N8 O20 Zn3'
_chemical_formula_weight         1162.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                110.091(2)
_cell_angle_beta                 99.943(2)
_cell_angle_gamma                95.800(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5593(13)
_cell_length_b                   10.2131(14)
_cell_length_c                   11.9424(16)
_cell_measurement_temperature    296(2)
_cell_volume                     1062.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.1493
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6715
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  0.7763
_exptl_absorpt_correction_T_min  0.7175
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0722P)^2^+0.0100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                2330
_reflns_number_total             4712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40174j.txt
_cod_data_source_block           1
_cod_original_cell_volume        1062.2(2)
_cod_database_code               7210783