Field-Induced Co(II) Single-Ion Magnets with mer-Directing Ligands but Ambiguous Coordination Geometry.
Peng, Yan; Mereacre, Valeriu; Anson, Christopher E.; Zhang, Yiquan; Bodenstein, Tilmann; Fink, Karin; Powell, Annie K.; Inorganic chemistry 56 (2017) 6056–6066; doi:10.1021/acs.inorgchem.6b02743

data_4345865
_publ_section_title
;
 Field-Induced Co(II) Single-Ion Magnets with mer-Directing Ligands but
 Ambiguous Coordination Geometry.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6056
_journal_page_last               6066
_journal_paper_doi               10.1021/acs.inorgchem.6b02743
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C28 H24 Co N6 O6, C H2 Cl2'
_chemical_formula_sum            'C29 H26 Cl2 Co N6 O6'
_chemical_formula_weight         684.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.266(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7543(12)
_cell_length_b                   12.8415(9)
_cell_length_c                   19.736(2)
_cell_measurement_reflns_used    7999
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.12
_cell_volume                     2978.3(5)
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003'
_diffrn_ambient_temperature      218(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector, \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22668
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.744
_diffrn_reflns_theta_min         1.892
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0957P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3822
_reflns_number_total             5683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02743_si_004.cif
_cod_data_source_block           p601
_cod_depositor_comments
'Adding full bibliography for 4345864--4345865.cif.'
_cod_database_code               4345865
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              48485
_shelx_hkl_checksum              66628