A non-classical hydrogen bond in the molybdenum arene complex [η^6^-C~6~H~5~C~6~H~3~(Ph)OH]Mo(PMe~3~)~3~: evidence that hydrogen bonding facilitates oxidative addition of the O–H bond
Hascall, Tony; Baik, Mu-Hyun; Bridgewater, Brian M.; Shin, Jun Ho; Churchill, David G.; Friesner, Richard A.; Parkin, Gerard; Chemical Communications (Cambridge, United Kingdom)  (2002) 2644–2645; doi:10.1039/b208678f

data_7111271
_publ_section_title
;
 A non-classical hydrogen bond in the molybdenum arene complex
 [\h^6^-C~6~H~5~C~6~H~3~(Ph)OH]Mo(PMe~3~)~3~: evidence that hydrogen
 bonding facilitates oxidative addition of the O--H bond
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   22
_journal_name_full
'Chemical Communications (Cambridge, United Kingdom)'
_journal_page_first              2644
_journal_page_last               2645
_journal_paper_doi               10.1039/b208678f
_journal_year                    2002
_chemical_formula_sum            'C24 H32 Mo O P2'
_chemical_formula_weight         494.38
_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                 90.515(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5855(14)
_cell_length_b                   16.018(2)
_cell_length_c                   14.007(2)
_cell_measurement_temperature    223(2)
_cell_volume                     2374.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17603
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.9659
_exptl_absorpt_correction_T_min  0.8178
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.278
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.315
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                3685
_reflns_number_total             5466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208678fsup1.cif
_cod_data_source_block           ars10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2374.9(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7111271