Single molecule magnets of cobalt and zinc homo- and heterometallic coordination polymers prepared by a one-step synthetic procedure
Portolés-Gil, Núria; Gómez-Coca, Silvia; Vallcorba, Oriol; Marbán, Gregorio; Aliaga-Alcalde, Núria; López-Periago, Ana; Ayllón, José A.; Domingo, Concepción; RSC Advances 10 (2020) 45090–45104; doi:10.1039/D0RA09132D

data_7241942
_publ_section_title
;
 Single molecule magnets of cobalt and zinc homo- and heterometallic
 coordination polymers prepared by a one-step synthetic procedure
;
_journal_issue                   73
_journal_name_full               'RSC Advances'
_journal_page_first              45090
_journal_page_last               45104
_journal_paper_doi               10.1039/D0RA09132D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C28 H18 F12 N2 O4 Zn'
_chemical_formula_weight         739.82
_chemical_name_systematic        '[Zn(hfacac)4(BisPyBz)2]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-30 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.699(10)
_cell_angle_beta                 96.02(2)
_cell_angle_gamma                97.45(3)
_cell_formula_units_Z            2
_cell_length_a                   8.900(2)
_cell_length_b                   9.8940(13)
_cell_length_c                   17.5110(17)
_cell_measurement_reflns_used    2826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.091
_cell_measurement_theta_min      3.199
_cell_volume                     1463.6(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'CCD Pilatus 6M-Dectris'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.926
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39373
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         31.393
_diffrn_reflns_theta_min         2.213
_diffrn_source                   'XALOC beamline, ALBA-CELLS, Barcelona'
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       blocky
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8283
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.4450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7862
_reflns_number_total             8283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra09132d2.cif
_cod_data_source_block           Zn
_cod_original_cell_volume        1463.6(5)
_cod_database_code               7241942
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.960
_exptl_absorpt_special_details   'from ABSORB.cbf scaled to 1'
_shelx_res_checksum              11112