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_7241944
_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            'C14 H9 Co0.5 F6 N O2'
_chemical_formula_weight         366.69
_chemical_name_systematic        '[Co(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                62.9720(6)
_cell_angle_beta                 71.4100(7)
_cell_angle_gamma                80.8890(6)
_cell_formula_units_Z            2
_cell_length_a                   8.77040(7)
_cell_length_b                   9.15990(6)
_cell_length_c                   10.04300(11)
_cell_measurement_reflns_used    3493
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.979
_cell_measurement_theta_min      2.562
_cell_volume                     681.112(11)
_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 0.996
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'CCD Pilatus 6M-Dectris'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72931
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40318
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         34.125
_diffrn_reflns_theta_min         2.515
_diffrn_source                   'XALOC beamline, ALBA-CELLS, Barcelona'
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       blocky
_exptl_crystal_F_000             367
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.301(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0453P)^2^+0.2050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4573
_reflns_number_total             4595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra09132d2.cif
_cod_data_source_block           Co_trans
_cod_original_cell_volume        681.113(11)
_cod_original_formula_sum        'C14 H9 Co0.50 F6 N O2'
_cod_database_code               7241944
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.978
_exptl_absorpt_special_details   'from ABSORB.cbf scaled to 1'
_shelx_res_checksum              40518