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_7240230
_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         'C8 H7 O5.50 P1.25 Zn, C H2'
_chemical_formula_sum            'C9 H9 O5.5 P1.25 Zn'
_chemical_formula_weight         309.24
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_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            8
_cell_length_a                   21.4445(11)
_cell_length_b                   21.4445(11)
_cell_length_c                   9.3118(5)
_cell_measurement_reflns_used    16531
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      1.75
_cell_volume                     4282.2(4)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            47819
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.065
_diffrn_reflns_theta_min         1.343
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.959
_exptl_crystal_description       block
_exptl_crystal_F_000             1246
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-dimethylformamide'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.722
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1041P)^2^+8.4314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1636
_reflns_number_total             2112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00275e2.cif
_cod_data_source_block           Zn_BCP_Et
_cod_original_cell_volume        4282.2(5)
_cod_original_formula_sum        'C9 H9 O5.50 P1.25 Zn'
_cod_database_code               7240230
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              98882
_shelx_fab_checksum              93533