Structures and CO2Reactivity of Zinc Complexes of Bis(diisopropyl-) and Bis(diphenylphosphino)amines
Dickie, Diane A.; Kemp, Richard A.; Organometallics 33 (2014) 6511–; doi:10.1021/om500856p

data_4084621
_publ_section_title
;
 Structures and CO2Reactivity of Zinc Complexes of Bis(diisopropyl-) and
 Bis(diphenylphosphino)amines
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6511
_journal_paper_doi               10.1021/om500856p
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C24 H56 N2 P4 Zn'
_chemical_formula_weight         561.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.110(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9729(6)
_cell_length_b                   17.5388(7)
_cell_length_c                   11.5710(5)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    228.(2)
_cell_measurement_theta_max      27.0370
_cell_measurement_theta_min      2.3225
_cell_volume                     3239.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      228.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            63930
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.73
_diffrn_source                   'fine--focus tube'
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         7164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+1.2571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                5394
_reflns_number_total             7164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500856p_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4084620--4084627.cif.'
_cod_database_code               4084621
_shelx_res_checksum              68297
_shelx_hkl_checksum              18226