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_7003823
_publ_section_title
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 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            'C50 H66 N2 O2 P2'
_chemical_formula_weight         788.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.30(3)
_cell_angle_beta                 91.60(3)
_cell_angle_gamma                92.20(3)
_cell_formula_units_Z            2
_cell_length_a                   11.740(2)
_cell_length_b                   13.040(3)
_cell_length_c                   16.010(3)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    217(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.43
_cell_volume                     2246.9(9)
_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      217(2)
_diffrn_measured_fraction_theta_full 0.798
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_device_type  'CCD area detector (AXS Bruker)'
_diffrn_measurement_method       'omega 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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11481
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         9257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+0.0824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                6832
_reflns_number_total             9257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b720004h.txt
_cod_data_source_block           c1075fin
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2246.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003823