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_4084627
_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            'C41 H58 N2 O2 P4 Zn2'
_chemical_formula_weight         865.51
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                86.026(5)
_cell_angle_beta                 82.961(6)
_cell_angle_gamma                89.971(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9776(9)
_cell_length_b                   10.8281(10)
_cell_length_c                   19.8181(19)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.19
_cell_volume                     2119.8(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24687
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_diffrn_reflns_theta_max         26.372
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_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.454
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_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0481P)^2^+1.6060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1124
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_reflns_number_gt                7576
_reflns_number_total             8650
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 4084620--4084627.cif.'
_cod_database_code               4084627
_shelx_estimated_absorpt_t_min   0.586
_shelx_estimated_absorpt_t_max   0.826
_shelxl_version_number           2013-4
_shelx_res_checksum              15327
_shelx_hkl_checksum              58709