Anion-Controlled Nuclearity in Nickel Complexes with Potentially Dinucleating, Poly(oxime) Amine Ligands
Elizabeth A. Deters; Michael J. Goldcamp; Jeanette A. Krause Bauer; Michael J. Baldwin; Inorganic Chemistry 44 (2005) 5222–5228; doi:10.1021/ic048355x

data_4309244
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       michael.baldwin@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. Michael J. Baldwin'
_publ_contact_author_phone       '513 556 9225'
_publ_section_title
;
Anion-Controlled Nuclearity in Nickel Complexes with Potentially
Dinucleating, Poly(oxime) Amine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5222
_journal_page_last               5228
_journal_paper_doi               10.1021/ic048355x
_journal_volume                  44
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H46 Cl4 N8 Ni2 O6, C3 H7 N O'
_chemical_formula_sum            'C29 H53 Cl4 N9 Ni2 O7'
_chemical_formula_weight         899.02
_chemical_name_systematic
; 
 ? 
;
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_cell_length_b                   16.6145(15)
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_cell_volume                     4096.5(6)
_computing_cell_refinement       'Bruker SAINT v6.36A'
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_computing_data_reduction        'Bruker SAINT v6.36A'
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_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART6000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55970
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.8867
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.05 (Sheldrick)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1880
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(9)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                8536
_reflns_number_total             10221
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic048355xsi20041119_125300_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4309244