Synthesis of η6-arene complexes of molybdenum containing β-ketophosphine and related P,O mixed donor ligands
Jones, Neale G.; Green, Malcolm L. H.; Vei, Ino C.; Rees, Leigh H.; Pascu, Sofia I.; Watkin, David; Cowley, Andrew; Morise, Xavier; Braunstein, Pierre; Journal of the Chemical Society, Dalton Transactions  (2002) 2491–; doi:10.1039/b202441c

data_7011646
_publ_section_title
;
 Synthesis of \h6-arene complexes of molybdenum containing
 \b-ketophosphine and related P,O mixed donor ligands
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2491
_journal_paper_doi               10.1039/b202441c
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C47 H39 Mo1 O2 P2 '
_chemical_formula_sum            'C47 H39 Mo O2 P2'
_chemical_formula_weight         793.71
_chemical_melting_point          ?
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.413(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5120(3)
_cell_length_b                   14.7700(3)
_cell_length_c                   20.2580(3)
_cell_measurement_reflns_used    29614
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     3727.03(13)
_computing_cell_refinement
; 
SPARE 
;
_computing_data_collection
; 
DATA COLLECTION 
;
_computing_data_reduction
; 
SPARE 
;
_computing_structure_solution
; 
SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
; 
Unknown 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29614
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' navye '
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             1629.521
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0579
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6718
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.005722
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 
1.49    0.189     1.38    0.187E-010.288    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0320
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                6718
_reflns_number_total             7628
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b202441c.txt
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3727.0
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C47 H39 Mo1 O2 P2 '
_cod_database_code               7011646