Three-coordinate nickel carbene complexes and their one-electron oxidation products.
Iluc, Vlad M.; Hillhouse, Gregory L.; Journal of the American Chemical Society 136 (2014) 6479–6488; doi:10.1021/ja501900j

data_4121706
_publ_section_title
;
 Three-coordinate nickel carbene complexes and their one-electron
 oxidation products.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6479
_journal_page_last               6488
_journal_paper_doi               10.1021/ja501900j
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C43 H66 Ni P2'
_chemical_formula_weight         703.61
_chemical_name_systematic
;

 

 ?

 

;
_space_group_IT_number           19
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_c                   30.630(4)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.89
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_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker P4'
_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_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            25363
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack (1983), 5385 Friedel pairs'
_refine_ls_abs_structure_Flack   0.009(13)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0211P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                7280
_reflns_number_total             9467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja501900j_si_002.cif
_cod_data_source_block           vlad309b
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/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 4121705--4121709.cif.
;
_cod_original_cell_volume        4001.7(9)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4121706