Zn- and Cd-based coordination polymers with a novel anthracene dicarboxylate ligand for highly selective detection of hydrogen peroxide.
Aleksovska, Angela; Lönnecke, Peter; Hey-Hawkins, Evamarie; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4817–4823; doi:10.1039/d0dt00333f

data_7703765
_publ_section_title
;
 Zn- and Cd-based coordination polymers with a novel anthracene
 dicarboxylate ligand for highly selective detection of hydrogen peroxide.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4817
_journal_page_last               4823
_journal_paper_doi               10.1039/d0dt00333f
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H34 N2 O6 Zn'
_chemical_formula_sum            'C38 H34 N2 O6 Zn'
_chemical_formula_weight         680.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-27 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.338(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6162(5)
_cell_length_b                   9.1037(2)
_cell_length_c                   10.3973(3)
_cell_measurement_reflns_used    8002
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.6660
_cell_measurement_theta_min      2.2230
_cell_volume                     1608.05(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 3.2k
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT-2014-5
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21936
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        30.510
_diffrn_reflns_theta_max         32.555
_diffrn_reflns_theta_min         2.237
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 2918 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9615
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0497P)^2^+0.0724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1116
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.818
_reflns_Friedel_fraction_max     0.715
_reflns_number_gt                8163
_reflns_number_total             9615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00333f7.cif
_cod_data_source_block           comp1_x2986fin
_cod_depositor_comments
'Adding full bibliography for 7703765--7703767.cif.'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7703765
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              40026