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_7226188
_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            'C21 H14 N6 O5 Pb'
_chemical_formula_weight         637.58
_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_block_doi                 10.5517/cc1jm8n2
_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                90.00
_cell_angle_beta                 121.700(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2006(16)
_cell_length_b                   11.1967(16)
_cell_length_c                   18.5221(18)
_cell_measurement_reflns_used    14822
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.14
_cell_volume                     1976.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14822
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    8.588
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+1.0354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                3653
_reflns_number_total             4028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00883f2.cif
_cod_data_source_block           Pb-phen
_cod_depositor_comments
'Adding full bibliography for 7226187--7226189.cif.'
_cod_original_cell_volume        1976.3(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7226188