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_4309245
_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_formula_moiety         'C36 H74 Cl8 N14 Ni4 O10, 2(C3 H7 N O)'
_chemical_formula_sum            'C42 H88 Cl8 N16 Ni4 O12'
_chemical_formula_weight         1527.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                67.348(1)
_cell_angle_beta                 69.705(1)
_cell_angle_gamma                81.549(1)
_cell_formula_units_Z            1
_cell_length_a                   12.5347(5)
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_cell_length_c                   14.3504(6)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.62
_cell_volume                     1952.25(14)
_computing_cell_refinement       'Bruker SAINT v6.36A'
_computing_data_collection       'Bruker SMART v5.628'
_computing_data_reduction        'Bruker SAINT v6.36A'
_computing_molecular_graphics    'Bruker SHELXTL v6.12'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement
'Bruker SHELXTL v6.12 and SQUEEZE-PLATON (Spek, 1990)'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.78
_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
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24188
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.9389
_exptl_absorpt_correction_T_min  0.7842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.05 (Sheldrick)'
_exptl_crystal_colour            'pale blue-green'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
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_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.551
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_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         8585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                5140
_reflns_number_total             8585
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic048355xsi20041119_125300_3.cif
_cod_data_source_block           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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309245