Metal carbonyl complexes of phosphaamidines. Coordinative integrity detected in C-amino(λ(3),σ(2))-phosphaalkene isomers coordinated through n(P) HOMO-1 donor orbitals.
Masuda, Jason D.; Boeré, René T; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2102–2115; doi:10.1039/c5dt03393d

data_7036754
_publ_section_title
;
 Metal carbonyl complexes of phosphaamidines. Coordinative integrity
 detected in C-amino(\l(3),\s(2))-phosphaalkene isomers coordinated
 through n(P) HOMO-1 donor orbitals.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2102
_journal_page_last               2115
_journal_paper_doi               10.1039/c5dt03393d
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        No.
_chemical_formula_moiety         'C37 H42 Mo N O5 P'
_chemical_formula_sum            'C37 H42 Mo N O5 P'
_chemical_formula_weight         707.62
_chemical_melting_point          428
_chemical_name_common
'1,3-bis(2,6-diisopropylphenyl)-2-(4-methylphenyl)-3-aza-1\l3-phosphapropene molybdenum pentacarbonyl complex'
_chemical_name_systematic
'(aZ)-N-[2,6-bis(1-methylethyl)phenyl]-a-[[2,6-bis(1-methylethyl)phenyl] phosphinidene]-4-methyl-benzenemethanamine molybdenum pentacarbonyl complex'
_chemical_properties_physical    'Air-sensitive, Light-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-09-29 deposited with the CCDC.
2015-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                84.783(10)
_cell_angle_beta                 79.008(10)
_cell_angle_gamma                71.596(9)
_cell_formula_units_Z            2
_cell_length_a                   10.5913(8)
_cell_length_b                   12.2632(10)
_cell_length_c                   14.8639(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.1
_cell_volume                     1797.2(3)
_computing_cell_refinement       'Stoe IPDS V2.63'
_computing_data_collection       'Stoe IPDS V2.63'
_computing_data_reduction        'Stoe IPDS V2.63'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       Phi-Oscillation
_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  0.0699
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_laue_measured_fraction_full 0.938
_diffrn_reflns_laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25323
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.793
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 Stoe IPDS V2.63 FaceIt numerical absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Heptane'
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6402
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5036
_reflns_number_total             6402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03393d2.cif
_cod_data_source_block           11a_TolPAmHMoCO5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036752--7036756.cif.
;
_cod_database_code               7036754
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.965
_shelxl_version_number           2014/6
_shelx_res_checksum              82854