Novel magnetic CoII complexes: Synthesis and characterization
Guo, Yanchao; Shi, Tao; Si, Zhenjun; Duan, Qian; Shi, Linfang; Inorganic Chemistry Communications 34 (2013) 15–18; doi:10.1016/j.inoche.2013.04.039

data_4350806
_publ_section_title
;
 Novel magnetic CoII complexes: Synthesis and characterization
;
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              15
_journal_page_last               18
_journal_paper_doi               10.1016/j.inoche.2013.04.039
_journal_volume                  34
_journal_year                    2013
_chemical_formula_moiety         'C43 H34 Co N4 O6, H2 O'
_chemical_formula_sum            'C43 H36 Co N4 O7'
_chemical_formula_weight         779.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.2380(10)
_cell_angle_beta                 91.3190(10)
_cell_angle_gamma                97.0810(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7663(5)
_cell_length_b                   13.3383(6)
_cell_length_c                   14.6433(7)
_cell_measurement_reflns_used    10148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      1.84
_cell_volume                     1823.36(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10148
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nubby
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.467
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+4.2041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                6050
_reflns_number_total             7222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Inorg6Chem-Commun-2013-34-15.cif
_cod_data_source_block           st-0001
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350806