Anionic guest-dependent slow magnetic relaxation in Co(ii) tripodal iminopyridine complexes.
Klug, Christina M.; Ozumerzifon, Tarik J.; Bhowmick, Indrani; Livesay, Brooke N.; Rappé, Anthony K; Shores, Matthew P.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9117–9126; doi:10.1039/c9dt00739c

data_7049140
_publ_section_title
;
 Anionic guest-dependent slow magnetic relaxation in Co(ii) tripodal
 iminopyridine complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9117
_journal_page_last               9126
_journal_paper_doi               10.1039/c9dt00739c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C39 H54 Co N10 O3, Cl [+ solvent]'
_chemical_formula_sum            'C39 H54 Cl Co N10 O3'
_chemical_formula_weight         805.30
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-12-02 deposited with the CCDC.    2019-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.23350(10)
_cell_length_b                   15.23350(10)
_cell_length_c                   12.5157(2)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.204
_cell_measurement_theta_min      2.24
_cell_volume                     2515.27(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_Laue_measured_fraction_full 0.735
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_number            17457
_diffrn_reflns_point_group_measured_fraction_full 0.735
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.204
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_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.939
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.150
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;
;
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_refine_ls_number_reflns         3608
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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; 
 w=1/[\s^2^(Fo^2^)+(0.1211P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2371
_reflns_number_total             3608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00739c2.cif
_cod_data_source_block           msn335
_cod_depositor_comments
'Adding full bibliography for 7049140--7049143.cif.'
_cod_database_code               7049140
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.962
_shelxl_version_number           2013-2
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