The Coordination Chemistry of "[BP3]NiX" Platforms: Targeting Low-Valent Nickel Sources as Promising Candidates to L3NiE and L3Ni\τbE Linkages
Cora E. MacBeth; J. Christopher Thomas; Theodore A. Betley; Jonas C. Peters; Inorganic Chemistry 43 (2004) 4645–4662; doi:10.1021/ic049936p

data_4311382
_publ_section_title
;
 The Coordination Chemistry of "[BP3]NiX" Platforms: Targeting Low-Valent
 Nickel Sources as Promising Candidates to L3NiE and L3Ni\\tbE Linkages
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4645
_journal_page_last               4662
_journal_paper_doi               10.1021/ic049936p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C29.87 H61.60 B Ni0.95 P3.95 Tl0.05'
_chemical_formula_sum            'C29.87 H61.6 B Ni0.95 P3.95 Tl0.05'
_chemical_formula_weight         619.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.871(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6258(5)
_cell_length_b                   21.6538(12)
_cell_length_c                   16.8244(9)
_cell_measurement_reflns_used    6315
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.006
_cell_measurement_theta_min      2.32
_cell_volume                     3498.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  '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
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         35.06
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.324
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         13791
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_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                8604
_reflns_number_total             13791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049936psi20040115_124736_11.cif
_cod_data_source_block           bi3nipme3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' 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_formula_sum        'C29.87 H61.60 B Ni0.95 P3.95 Tl0.05'
_cod_database_code               4311382