2-Substitutedm-Xylylene-Bridged Dicobaloximes: Structure−Property Relationship Using Variable-Temperature1H NMR Study†
Vijaikanth, V.; Gupta, B. D.; Mandal, Debaprasad; Shekhar, Shashank; Organometallics 24 (2005) 4454–; doi:10.1021/om050405y

data_4075997
_publ_section_title
;
 2-Substitutedm-Xylylene-Bridged Dicobaloximes:&#x00A0;
 Structure&#x2212;Property Relationship Using Variable-Temperature1H NMR
 Study&#x2020;
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4454
_journal_paper_doi               10.1021/om050405y
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C36 H51 Co2 N11 O11'
_chemical_formula_sum            'C36 H51 Co2 N11 O11'
_chemical_formula_weight         931.74
_chemical_name_common            m-xylylene-dicobaloxime
_chemical_name_systematic
;
2-nitro meta-xylylene benzyl pyridine dimethylglyoximato dicobaloxime
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.740(10)
_cell_angle_beta                 85.911(2)
_cell_angle_gamma                77.530(10)
_cell_formula_units_Z            2
_cell_length_a                   8.495(7)
_cell_length_b                   15.544(12)
_cell_length_c                   16.264(12)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      +28.0
_cell_measurement_theta_min      -28.0
_cell_volume                     2013(3)
_computing_cell_refinement       'SMART 5.628 (BRUKER, 2003)'
_computing_data_collection       'SMART 5.628 (BRUKER, 2003)'
_computing_data_reduction        'SAINT+ 6.45 (BRUKER, 2003)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \f/\w
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13615
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.8000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+2.9866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                7496
_reflns_number_total             9627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050405ysi20050521_031736.cif
_cod_data_source_block           5
_cod_database_code               4075997