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_7105928
_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_formula_moiety         'Ni P2 C27 H48'
_chemical_formula_sum            'C27 H48 Ni P2'
_chemical_formula_weight         493.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                118.510(8)
_cell_angle_beta                 109.283(8)
_cell_angle_gamma                91.067(6)
_cell_formula_units_Z            4
_cell_length_a                   12.720(3)
_cell_length_b                   16.404(3)
_cell_length_c                   16.487(3)
_cell_measurement_reflns_used    18503
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.02
_cell_volume                     2788.2(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD (SCX mini)'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26028
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1072.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     541
_refine_ls_number_reflns         12533
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0404P)^2^+3.0620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                7589
_reflns_number_total             12533
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0CC03898A.TXT
_cod_data_source_block           '_Compound3'
_cod_original_cell_volume        2788.3(10)
_cod_original_formula_sum        'Ni P2 C27 H48'
_cod_database_code               7105928