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_7119812
_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 O3, Cl4 Co, C H3 O, C H4 O'
_chemical_formula_sum            'C41 H58 Cl4 Co2 N9 O5'
_chemical_formula_weight         1016.62
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                83.322(4)
_cell_angle_beta                 87.485(5)
_cell_angle_gamma                65.134(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8899(12)
_cell_length_b                   10.4071(13)
_cell_length_c                   25.652(3)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.17
_cell_volume                     2379.2(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59821
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.599
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.526
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.316
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6485
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0636P)^2^+6.5670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7443
_reflns_number_total             8835
_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_database_code               7119812
_shelx_estimated_absorpt_t_min   0.629
_shelx_estimated_absorpt_t_max   0.748
_shelxl_version_number           2013-4
_shelx_res_checksum              94041