Synthesis of molybdenum arene complexes containing amide-derived heterodifunctional P,O ligands
Neale G. Jones; Malcolm L. H. Green; Ino Vei; Andrew Cowley; Xavier Morise; Pierre Braunstein; J. Chem. Soc., Dalton Trans.  (2002) 1487–1493; doi:10.1039/b105957m

data_7010964
_publ_section_title
;
 Synthesis of molybdenum arene complexes containing amide-derived
 heterodifunctional P,O ligands
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1487
_journal_page_last               1493
_journal_paper_doi               10.1039/b105957m
_journal_year                    2002
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C23 H24 Mo1 N1 O1 P1 '
_chemical_formula_sum            'C23 H24 Mo N O P'
_chemical_formula_weight         457.36
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             01-02-10
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8887(8)
_cell_length_b                   16.5295(8)
_cell_length_c                   16.1773(9)
_cell_measurement_reflns_used    2391
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     3981.3(4)
_computing_cell_refinement
;                                                                               
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)                            
;
_computing_data_collection
;                                                                               
KappaCCD software 'Collect' (Nonius, 2000)                                      
;
_computing_data_reduction
;                                                                               
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)                            
;
_computing_publication_material
;                                                                               
CRYSTALS (Watkin et al, 2001)                                                   
;
_computing_structure_refinement
;                                                                               
CRYSTALS (Watkin et al, 2001)                                                   
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;                                                                               
Nonius KappaCCD                                                                 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4476
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.14
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' red  '
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1854.035
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       146.486
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0575
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1511
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
0.507    0.919E-01 0.212    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0387
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                1511
_reflns_number_total             2362
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b105957m.txt
_cod_data_source_block           Compound4a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic'
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        3981.3
_cod_original_sg_symbol_H-M      'C m c a '
_cod_original_formula_sum        ' C23 H24 Mo1 N1 O1 P1 '
_cod_database_code               7010964