Bis(phosphanylamino)benzene ligands: a zinc(ii) complex and an unusual nickel(i) complex with a Dewar-benzene-type Ni2P2N2 backbone
Majoumo-Mbé, F.; Kühl, O.; Lönnecke, P.; Silaghi-Dumitrescu, I.; Hey-Hawkins, E.; Dalton Transactions  (2008) 3107–3114; doi:10.1039/b720004h

data_7003820
_publ_section_title
;
 Bis(phosphanylamino)benzene ligands: a zinc(ii) complex and an unusual
 nickel(i) complex with a Dewar-benzene-type Ni2P2N2 backbone
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3107
_journal_page_last               3114
_journal_paper_doi               10.1039/b720004h
_journal_year                    2008
_chemical_formula_sum            'C88 H104 N4 O7 P4 Zn2'
_chemical_formula_weight         1584.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.566(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.577(2)
_cell_length_b                   15.4672(17)
_cell_length_c                   24.523(3)
_cell_measurement_reflns_used    994
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.56
_cell_volume                     8249.4(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 for Windows (L. J. Farrugia, 1997)'
_computing_publication_material  'WINGX (L.J. Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick,1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ccd diffractometer (AXS Bruker)'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48341
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
Three solvent molecules (thf) had been removed by using the program
SQUEEZE
;
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         16860
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                10051
_reflns_number_total             16860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b720004h.txt
_cod_data_source_block           c888_fin
_cod_original_cell_volume        8249.3(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003820