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_4084623
_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            'C36 H48 N2 P4 Zn'
_chemical_formula_weight         698.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.207(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6683(10)
_cell_length_b                   20.4452(14)
_cell_length_c                   14.5846(11)
_cell_measurement_reflns_used    9451
_cell_measurement_temperature    228.(2)
_cell_measurement_theta_max      26.2711
_cell_measurement_theta_min      2.8879
_cell_volume                     3774.7(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker XT Intrinsic Solution Method'
_diffrn_ambient_temperature      228.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0579
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            75117
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.56
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+1.5925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                5578
_reflns_number_total             7749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500856p_si_001.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4084620--4084627.cif.'
_cod_database_code               4084623
_shelx_res_checksum              44010
_shelx_hkl_checksum              55387