Flexible bifunctional monoethylphosphonate/carboxylates of Zn(II) and Co(II) reinforced with DABCO co-ligand: paradigmatic structural organization with pcu topology
Goldman, Anna; Gil-Hernández, Beatriz; Millan, Simon; Gökpinar, Serkan; Heering, Christian; Boldog, Ishtvan; Janiak, Christoph; CrystEngComm  (2020) –; doi:10.1039/D0CE00275E

data_7240231
_publ_section_title
;
 Flexible bifunctional monoethylphosphonate/carboxylates of Zn(II) and
 Co(II) reinforced with DABCO co-ligand: paradigmatic structural
 organization with pcu topology
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00275E
_journal_year                    2020
_chemical_formula_moiety         '2(C10.50 H12 N0.50 O5 P Zn), 2(C4 H9 N O)'
_chemical_formula_sum            'C29 H42 N3 O12 P2 Zn2'
_chemical_formula_weight         817.33
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-21 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.912(4)
_cell_length_b                   19.912(4)
_cell_length_c                   9.5338(17)
_cell_measurement_reflns_used    4046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.88
_cell_volume                     3780.0(13)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND 4.5 (Brandenburg, 2018)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23360
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.324
_diffrn_reflns_theta_min         2.046
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-dimethylacetamide'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1947
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1145
_reflns_number_total             1947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00275e2.cif
_cod_data_source_block           znetd
_cod_original_cell_volume        3779.9(16)
_cod_database_code               7240231
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              79051