Bis(imino)quaterpyridine-bearing multimetallic late transition metal complexes as ethylene oligomerisation catalysts
Khamker, Qudsia; Champouret, Yohan D. M.; Singh, Kuldip; Solan, Gregory A.; Dalton Transactions  (2009) 8935–8944; doi:10.1039/b910181k

data_7002527
_publ_section_title
;
 Bis(imino)quaterpyridine-bearing multimetallic late transition metal
 complexes as ethylene oligomerisation catalysts
;
_journal_coden_ASTM              DTARAF
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              8935
_journal_page_last               8944
_journal_paper_doi               10.1039/b910181k
_journal_year                    2009
_chemical_formula_moiety
'(C112 H134 Br6 Co4 N14 O)(Co Br4)18(C H3 CN)'
_chemical_formula_sum            'C148 H190 Br10 Co5 N32 O'
_chemical_formula_weight         3527.07
_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-97
_cell_angle_alpha                103.258(7)
_cell_angle_beta                 92.899(7)
_cell_angle_gamma                90.486(7)
_cell_formula_units_Z            2
_cell_length_a                   16.391(6)
_cell_length_b                   16.542(6)
_cell_length_c                   26.641(10)
_cell_measurement_reflns_used    855
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.368
_cell_measurement_theta_min      2.608
_cell_volume                     7020(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0821
_diffrn_reflns_av_sigmaI/netI    0.2827
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            54642
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 8755 reflections(SADABS);Rint 0.1154 before
correction and 0.0387 after.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3590
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.668
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1308
_refine_ls_number_reflns         27195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.668
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                7866
_reflns_number_total             27195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B910181K.txt
_cod_data_source_block           09032
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7020(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002527