Binucleating Coordination of N,N'-Ethylenebis(salicylideneamine) (H2salen) to Low-Valent Group 6 Carbonyl Complexes
Donald J. Darensbourg; Jennifer D. Draper; Inorganic Chemistry 37 (1998) 5383–5386; doi:10.1021/ic980173d

data_4323048
_publ_section_title
;
 Binucleating Coordination of N,N'-Ethylenebis(salicylideneamine)
 (H2salen) to Low-Valent Group 6 Carbonyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5383
_journal_page_last               5386
_journal_paper_doi               10.1021/ic980173d
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C32 H54 N4 O6 W'
_chemical_formula_weight         774.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                106.907(7)
_cell_angle_beta                 90.904(10)
_cell_angle_gamma                93.654(12)
_cell_formula_units_Z            3
_cell_length_a                   8.432(2)
_cell_length_b                   14.7687(15)
_cell_length_c                   18.4477(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2192.1(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8182
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    4.006
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             1188
_refine_diff_density_max         2.576
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.157
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_restrained_S_obs      1.157
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_obs          0.0688
_refine_ls_shift/esd_max         -0.992
_refine_ls_shift/esd_mean        0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+16.2309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1889
_refine_ls_wR_factor_obs         0.1573
_reflns_number_observed          5149
_reflns_number_total             7599
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980173d.cif
_cod_data_source_block           dd224
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+16.2309P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+16.2309P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2192.1(5)
_cod_database_code               4323048