N,O-Polydentate Scorpionate Ligands
Arnold L. Rheingold; Brian S. Haggerty; Louise M. Liable-Sands; Swiatoslaw Trofimenko; Inorganic Chemistry 38 (1999) 6306–6308; doi:10.1021/ic990881e

data_4322580
_publ_contact_author
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     Dr. S. Trofimenko
     Department of Chemistry and Biochemistry
     Center for Catalytic Science and Technology
     University of Delaware, Newark, DE 19716
     USA
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_publ_contact_author_email       trofimen@udel.edu
_publ_contact_author_fax         '+302 831 6335'
_publ_contact_author_phone       '+302 831 0716'
_publ_section_title
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 N,O-Polydentate Scorpionate Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6306
_journal_page_last               6308
_journal_paper_doi               10.1021/ic990881e
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C44 H48 B2 N8 Ni O8'
_chemical_formula_weight         897.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0070(4)
_cell_length_b                   8.7536(2)
_cell_length_c                   25.3958(5)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     4222.68(16)
_computing_cell_refinement       SMART
_computing_data_collection       'Siemens P4/CCD'
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       phi,omega
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            6896
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.524
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.961
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     293
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_obs          0.0371
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_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1374
_refine_ls_wR_factor_obs         0.1031
_reflns_number_observed          3711
_reflns_number_total             4234
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990881e.cif
_cod_data_source_block           trof34
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] 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^)+(0.0300P)^2^+0.0000P] 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        4222.7(2)
_cod_database_code               4322580