Three coordination polymers based on 3-(3′,5′-dicarboxylphenoxy)phthalic acid and auxiliary N-donor ligands: syntheses, structures, and highly selective sensing for nitro explosives and Fe3+ ions
Wang, Li-Na; Zhang, Yan-Hong; Jiang, Shuang; Liu, Zi-Zhong; CrystEngComm 21 (2019) 4557–; doi:10.1039/C9CE00542K

data_7232930
_publ_section_title
;
 Three coordination polymers based on
 3-(3&#x2032;,5&#x2032;-dicarboxylphenoxy)phthalic acid and auxiliary
 N-donor ligands: syntheses, structures, and highly selective sensing for
 nitro explosives and Fe3+ ions
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4557
_journal_paper_doi               10.1039/C9CE00542K
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C26 H16 N2 O9 Zn'
_chemical_formula_weight         565.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2018-06-07 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                67.1150(10)
_cell_angle_beta                 68.0890(10)
_cell_angle_gamma                86.2670(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6733(5)
_cell_length_b                   10.7702(5)
_cell_length_c                   12.5821(6)
_cell_measurement_reflns_used    9259
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.93
_cell_volume                     1115.51(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46361
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.6226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                5234
_reflns_number_total             5530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00542k2.cif
_cod_data_source_block           mo_180315b_0m-auto
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232930--7232932.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7232930