An "Intermediate Spin" Nickel Hydride Complex Stemming from Delocalized Ni2(μ-H)2 Bonding.
Yao, Shu A.; Corcos, Amanda R.; Infante, Ivan; Hillard, Elizabeth A.; Clérac, Rodolphe; Berry, John F.; Journal of the American Chemical Society 136 (2014) 13538–13541; doi:10.1021/ja507342a

data_4122634
_publ_section_title
;
 An &quot;Intermediate Spin&quot; Nickel Hydride Complex Stemming from
 Delocalized Ni2(\m-H)2 Bonding.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13538
_journal_page_last               13541
_journal_paper_doi               10.1021/ja507342a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         (C17H29)2Ni2Br2
_chemical_formula_sum            'C34 H58 Br2 Ni2'
_chemical_formula_weight         744.04
_chemical_name_common            Cp'2Ni2Br2
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_gamma                84.7630(10)
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_cell_length_c                   20.0716(5)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      0.905
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_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 Ver. 2.1-4 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART APEX2 Area Detector'
_diffrn_measurement_method       \w-scans
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            133487
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.55
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.440
_exptl_absorpt_correction_T_max  0.7204
_exptl_absorpt_correction_T_min  0.4075
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.32
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_refine_ls_number_reflns         35910
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0008P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                20846
_reflns_number_total             35910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507342a_si_001.cif
_cod_data_source_block           berry207
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122633--4122634.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122634