Ligand Self-Assembling through Complementary Hydrogen-Bonding in the Coordination Sphere of a Transition Metal Center: The 6-Diphenylphosphanylpyridin-2(1H)-one System
Urs Gellrich; Jing Huang; Wolfgang Seiche; Manfred Keller; Markus Meuwly; Bernhard Breit; Journal of the American Chemical Society 133 (2011) 964–975; doi:10.1021/ja108639e

data_4105535
_publ_contact_author_address
;Institut f\"ur Organische Chemie und Biochemie
Albert-Ludwigs-Universit\"at Freiburg
Albertstr. 21
D-79104 Freiburg
Germany
;
_publ_contact_author_email       bernhard.breit@organik.chemie.uni-freiburg.de
_publ_contact_author_fax         +49-761-203-8715
_publ_contact_author_name        'Prof. Dr. Bernhard Breit'
_publ_contact_author_phone       +49-761-203-6051
_publ_section_title
;
 Ligand Self-Assembling through Complementary Hydrogen-Bonding in the
 Coordination Sphere of a Transition Metal Center: The
 6-Diphenylphosphanylpyridin-2(1H)-one System
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              964
_journal_page_last               975
_journal_paper_doi               10.1021/ja108639e
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C17 H14 N O P'
_chemical_formula_weight         279.26
_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                70.430(2)
_cell_angle_beta                 75.028(3)
_cell_angle_gamma                79.883(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4262(4)
_cell_length_b                   9.0456(4)
_cell_length_c                   10.2473(6)
_cell_measurement_reflns_used    5903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     707.53(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5091
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       irregular
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.1702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                2572
_reflns_number_total             3239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108639e_si_003.cif
_cod_data_source_block           mk276al
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4105535