Toward steric control of guest binding modality: a cationic Co(ii) complex exhibiting cation binding and zero-field relaxation.
Ozumerzifon, Tarik J.; Bhowmick, Indrani; Spaller, William C.; Rappé, Anthony K; Shores, Matthew P.; Chemical communications (Cambridge, England) 53 (2017) 4211–4214; doi:10.1039/c7cc01172e

data_7119813
_publ_section_title
;
 Toward steric control of guest binding modality: a cationic Co(ii)
 complex exhibiting cation binding and zero-field relaxation.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4211
_journal_page_last               4214
_journal_paper_doi               10.1039/c7cc01172e
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C39 H51 Co N9 Na O4, 3(C24 H20 B)'
_chemical_formula_sum            'C111 H111 B3 Co N9 Na O4'
_chemical_formula_weight         1749.43
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-01-16 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   23.7294(15)
_cell_length_b                   23.7294(15)
_cell_length_c                   34.604(3)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.10
_cell_measurement_theta_min      2.31
_cell_volume                     16874(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            170785
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.877
_diffrn_reflns_theta_min         2.463
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5550
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.404
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_exptl_transmission_factor_max   0.7451
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.249
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0604
_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^)+(0.0977P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                5536
_reflns_number_total             6429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01172e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7119812--7119814.cif.'
_cod_original_cell_volume        16875(2)
_cod_database_code               7119813
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.924
_shelxl_version_number           2013-4
_shelx_res_checksum              93335