Exploring the Reactions of CO2 with PCP Supported Nickel Complexes
Timothy Schmeier; Nilay Hazari; Christopher Incarvito; Jevgenij Raskatov; Chem.Commun. 47 (2011) 1824–; doi:10.1039/c0cc03898a

data_7105927
_publ_section_title
;
 Exploring the Reactions of CO2 with PCP Supported Nickel Complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              1824
_journal_paper_doi               10.1039/c0cc03898a
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C25 H46 Ni P2 '
_chemical_formula_sum            'C25 H46 Ni P2'
_chemical_formula_weight         467.29
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.7233(11)
_cell_length_b                   13.8280(13)
_cell_length_c                   14.6781(13)
_cell_measurement_reflns_used    16886
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.2
_cell_volume                     2582.4(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18218
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2590 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.024(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5894
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0592P)^2^+1.3397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                4917
_reflns_number_total             5894
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0CC03898A.TXT
_cod_data_source_block           '_Compound2'
_cod_original_formula_sum        'C25 H46 Ni P2 '
_cod_database_code               7105927