Crystal structure and magnetic properties of a linear tetranuclear Co^II^ cluster
Wang, Yingying; Wen, Meixia; Gao, Zhongjun; Sheng, Ning; Acta Crystallographica Section C 72 (2016) –; doi:10.1107/S205322961601281X

data_2020582
_publ_section_title
;
 Crystal structure and magnetic properties of a linear tetranuclear Co^II^
 cluster
;
_journal_coeditor_code           LF3039
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961601281X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co4 (C14 H11 N O2)4 (C12 H8 N2)2]'
_chemical_formula_moiety         'C80 H60 Co4 N8 O8'
_chemical_formula_sum            'C80 H60 Co4 N8 O8'
_chemical_formula_weight         1497.08
_chemical_name_systematic
Bis{\m~3~-(<i>E</i>)-2-[(2-oxidobenzylidene)amino]phenolato}bis{\m~2~-(<i>E</i>)-2-[(2-oxidobenzylidene)amino]phenolato}bis(1,10-phenanthroline)tetracobalt(II)
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.105(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6762(12)
_cell_length_b                   18.3463(19)
_cell_length_c                   16.0700(16)
_cell_measurement_reflns_used    3972
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.22
_cell_volume                     3389.0(6)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXL2014 (Sheldrick, 2015) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20250
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_min         1.700
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.8366
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7686
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0398P)^2^+0.5996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                4856
_reflns_number_total             7686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3039sup1.cif
_cod_data_source_block           I
_cod_database_code               2020582
_cod_database_fobs_code          2020582
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.837
_shelx_hkl_checksum              27834
_shelx_res_checksum              80740