Phase-dependent polymerization isomerism in the coordination complexes of a flexible bis(β-diketonato) ligand.
Imperato, Manuel; Nicolini, Alessio; Boniburini, Matteo; Gómez-Coca, Silvia; Ruiz, Eliseo; Santanni, Fabio; Sorace, Lorenzo; Cornia, Andrea; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18762–18781; doi:10.1039/d4dt02574a

data_7717315
_publ_section_title
;
 Phase-dependent polymerization isomerism in the coordination complexes of
 a flexible bis(&#x3b2;-diketonato) ligand.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18762
_journal_page_last               18781
_journal_paper_doi               10.1039/d4dt02574a
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        synthesis
_chemical_formula_iupac          '[Co2(C18H20O4)2(C5H5N)4]'
_chemical_formula_moiety         'C56 H60 Co2 N4 O8'
_chemical_formula_sum            'C56 H60 Co2 N4 O8'
_chemical_formula_weight         1034.94
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-23 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                104.5937(13)
_cell_angle_beta                 92.0834(12)
_cell_angle_gamma                107.1649(12)
_cell_formula_units_Z            1
_cell_length_a                   8.1332(3)
_cell_length_b                   12.4868(5)
_cell_length_c                   14.1570(5)
_cell_measurement_reflns_used    9584
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.98
_cell_volume                     1319.83(9)
_computing_cell_refinement       'APEX2 v1.0-22 (Bruker, 2012)'
_computing_data_collection       'APEX2 v1.0-22 (Bruker, 2012)'
_computing_data_reduction        'SAINT v7.06A (Bruker, 2012)'
_computing_molecular_graphics    'ORTEP-3 for Windows v2014.1 (Farrugia, 2012)'
_computing_publication_material
'WINGX publication routines v2020.2 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8APEX four-circle diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17602
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.554
_diffrn_reflns_theta_min         1.775
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 (Bruker, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_exptl_crystal_preparation
'liquid diffusion of n-hexane in thf/py,Magnetic properties'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0386P)^2^+0.2816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4686
_reflns_number_total             5441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02574a4.cif
_cod_data_source_block           030621MB_3_work7
_cod_depositor_comments          'Adding full bibliography for 7717315.cif.'
_cod_database_code               7717315
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.910
_exptl_absorpt_special_details
;
(Intensity/sigma) threshold = 3.000
Restraint esd for equal adjacent scale factors =  0.0050
Maximum odd and even orders for spherical harmonics =   3   6
Additional spherical absorption correction applied with mu*r =  0.0600
Lambda/2 correction factor = 0.0015
;
_shelx_res_checksum              84426
_shelx_hkl_checksum              17942