(η^5^-Cyclopentadienyl)(3-hydroxy-3-methylbut-1-ynyl-κ<i>C</i>^1^)(triphenylphosphine-κ<i>P</i>)nickel(II): novel O—H···π bonding in an organometallic molecule
McAdam, C. John; Robinson, Brian H.; Simpson, Jim; Acta Crystallographica Section C 63 (2007) m338–m340; doi:10.1107/S0108270107026522

data_2016034
_publ_section_title
;(\h^5^-Cyclopentadienyl)(3-hydroxy-3-methylbut-1-ynyl-\k<i>C</i>^1^)(triphenylphosphine-\k<i>P</i>)nickel(II):
 novel O---H&#x00B7;&#x00B7;&#x00B7;\p bonding in an organometallic molecule
;
_journal_coeditor_code           GA3055
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m338
_journal_page_last               m340
_journal_paper_doi               10.1107/S0108270107026522
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C5 H5) (C5 H7 O) (C18 H15 P)]'
_chemical_formula_moiety         'C28 H27 Ni O P'
_chemical_formula_sum            'C28 H27 Ni O P'
_chemical_formula_weight         469.18
_chemical_name_systematic
;
(\h^5^-Cyclopentadienyl)(3-hydroxy-3-methylbut-1-ynyl-
\kC^1^)(triphenylphosphine-\kP)nickel(II)
;
_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
_cell_angle_alpha                100.643(5)
_cell_angle_beta                 109.694(4)
_cell_angle_gamma                94.490(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9097(8)
_cell_length_b                   11.0904(8)
_cell_length_c                   12.7489(14)
_cell_measurement_reflns_used    6347
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      32.36
_cell_measurement_theta_min      2.26
_cell_volume                     1152.13(19)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Bruno <i>et al.</i>,  2002)'
_computing_publication_material
;
SHELXL97, enCIFer (Allen <i>et al.</i>,  2004), PLATON (Spek,
2003) and
PARST (Nardelli, 1995)
;
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997) and TITAN2000 (Hunter & Simpson, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w '
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28022
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         34.40
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.450
_refine_diff_density_min         -1.733
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         7726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1339P)^2^+0.2070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                6277
_reflns_number_total             7726
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3055.cif
_cod_data_source_block           I
_cod_original_cell_volume        1152.13(18)
_cod_database_code               2016034
_cod_database_fobs_code          2016034