Spiral frameworks firstly constructed by 1,2-phenylene-dioxydiacetic acid as highly sensitive and selective luminescent probes to detect PO43- ions in aqueous solutions
Gao, Enjun; Sun, Na; Zhan, Yang; Qiu, Xue; Ding, Yuqing; Zhang, Shaozhong; Zhu, Mingchang; RSC Adv.  (2016) –; doi:10.1039/C6RA13361D

data_7226372
_publ_section_title
;
 Spiral frameworks firstly constructed by 1,2-phenylene-dioxydiacetic acid
 as highly sensitive and selective luminescent probes to detect PO43- ions
 in aqueous solutions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA13361D
_journal_year                    2016
_chemical_formula_sum            'C10 H12 Ce N O11'
_chemical_formula_weight         462.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-07 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.4770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4860(7)
_cell_length_b                   6.1777(3)
_cell_length_c                   16.8851(8)
_cell_measurement_temperature    296(2)
_cell_volume                     1458.28(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8253
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.375
_diffrn_reflns_theta_min         1.457
_exptl_absorpt_coefficient_mu    3.182
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_F_000             900
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3250
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3020
_reflns_number_total             3250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra13361d2.cif
_cod_data_source_block           1s5
_cod_database_code               7226372
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              3966