Layer-structured coordination polymers based on 5-(1H-tetrazol-5-yl)isophthalic acid: structure, sensitization of lanthanide(iii) cations and small-molecule sensing
Jia, Jia; Xu, Jianing; Wang, Shengyan; Wang, Pengcheng; Gao, Lijuan; Chai, Juan; Shen, Lanlan; Chen, Xiaobo; Fan, Yong; Wang, Li; CrystEngComm 18 (2016) 7126–; doi:10.1039/C6CE00883F

data_7226189
_publ_section_title
;
 Layer-structured coordination polymers based on
 5-(1H-tetrazol-5-yl)isophthalic acid: structure, sensitization of
 lanthanide(iii) cations and small-molecule sensing
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7126
_journal_paper_doi               10.1039/C6CE00883F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C9 H3 N4 O7 Pb2'
_chemical_formula_weight         693.55
_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_block_doi                 10.5517/cc1jm8yc
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-17 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                112.083(2)
_cell_angle_beta                 108.443(2)
_cell_angle_gamma                96.4630(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8513(2)
_cell_length_b                   9.1456(2)
_cell_length_c                   10.6941(3)
_cell_measurement_reflns_used    5783
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.23
_cell_volume                     651.18(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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1056
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5783
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    25.864
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.475
_refine_diff_density_min         -3.353
_refine_diff_density_rms         0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2254
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0863P)^2^+3.1416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                2071
_reflns_number_total             2254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00883f2.cif
_cod_data_source_block           Pb
_cod_depositor_comments
'Adding full bibliography for 7226187--7226189.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7226189