Single-Molecule Magnetism in a Pentacoordinate Cobalt(II) Complex Supported by an Antenna Ligand.
Rajnák, Cyril; Titiš, Ján; Fuhr, Olaf; Ruben, Mario; Boča, Roman; Inorganic chemistry 53 (2014) 8200–8202; doi:10.1021/ic501524a

data_4340718
_publ_section_title
;
 Single-Molecule Magnetism in a Pentacoordinate Cobalt(II) Complex
 Supported by an Antenna Ligand.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8200
_journal_page_last               8202
_journal_paper_doi               10.1021/ic501524a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C18 H19 Cl2 Co N5, C2 H3 N'
_chemical_formula_sum            'C20 H22 Cl2 Co N6'
_chemical_formula_weight         476.26
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.320(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4069(5)
_cell_length_b                   11.8836(4)
_cell_length_c                   15.0811(6)
_cell_measurement_reflns_used    28751
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.27
_cell_volume                     2189.53(15)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      ' 288 frames, detector distance = 130 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18254
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.626
_diffrn_reflns_theta_min         2.266
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.8346
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0084(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+1.1176P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3748
_reflns_number_total             4092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501524a_si_002.cif
_cod_data_source_block           D:\1alle\CR120\Abskorr\CR-120
_cod_depositor_comments          'Adding full bibliography for 4340718.cif.'
_cod_database_code               4340718
_shelxl_version_number           2013-2
_shelx_res_checksum              68513
_shelx_hkl_checksum              6413