Synthesis and characterization of a series of halide-bridged, multinuclear iron(II) and cobalt(II) diamido complexes and a dinuclear, high-spin cobalt(II) alkyl derivative.
Moatazedi, Zohreh; Katz, Michael J.; Leznoff, Daniel B.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9889–9896; doi:10.1039/c0dt00524j

data_7026589
_publ_section_title
;
 Synthesis and characterization of a series of halide-bridged,
 multinuclear iron(II) and cobalt(II) diamido complexes and a dinuclear,
 high-spin cobalt(II) alkyl derivative.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9889
_journal_page_last               9896
_journal_paper_doi               10.1039/c0dt00524j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C40 H92 Cl6 Co4 Li2 N4 O6 Si4'
_chemical_formula_sum            'C40 H92 Cl6 Co4 Li2 N4 O6 Si4'
_chemical_formula_weight         1299.86
_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
_cell_angle_alpha                89.942(2)
_cell_angle_beta                 88.776(2)
_cell_angle_gamma                64.740(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0506(19)
_cell_length_b                   12.391(2)
_cell_length_c                   13.330(2)
_cell_measurement_reflns_used    7857
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.36
_cell_volume                     1650.3(5)
_computing_cell_refinement       ' Bruker SMART APEX II'
_computing_data_collection       ' Bruker SMART APEX II'
_computing_data_reduction        ' Bruker SMART APEX II'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    ' SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_type            'APEX II CCD'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19235
_diffrn_reflns_theta_full        25.895
_diffrn_reflns_theta_max         28.456
_diffrn_reflns_theta_min         1.817
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6331
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'blue green'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       needle
_exptl_crystal_F_000             680.760
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.6647
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3637
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.0016052
_refine_ls_shift/su_mean         0.3808625
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F) + ( 0.01P)^2^]
,where P=(max(Fo,0) + 2Fc)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0850
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0587
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4148
_reflns_number_total             7580
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.28
_oxford_diffrn_Wilson_scale      46.18
_oxford_refine_ls_r_factor_ref   0.0503
_oxford_refine_ls_scale          0.1263(2)
_oxford_reflns_number_all        7580
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c0dt00524j.txt
_cod_data_source_block           {[(tBut)2NON]Co2Cl3LiTHF2}2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7026589