Molybdenum(vi) tris(amidophenoxide) complexes.
Erickson, Alexander N.; Brown, Seth N.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15583–15595; doi:10.1039/c8dt03392g

data_7047786
_publ_section_title
;
 Molybdenum(vi) tris(amidophenoxide) complexes.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15583
_journal_page_last               15595
_journal_paper_doi               10.1039/c8dt03392g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C108 H126 Mo2 N4 O7, C7 H8'
_chemical_formula_sum            'C115 H134 Mo2 N4 O7'
_chemical_formula_weight         1876.13
_chemical_name_common
'/m(O)-(Mo(O)(^PhCH2^ap)(^PhCH2^apH))~2~ . C7H8'
_chemical_name_systematic
'\m-oxo-bis(oxo-(2-(4-benzylphenylamido-4,6-di-tert-butylphenoxo)- (2-(4-benzylphenylamino)-4,6-di-tert-butylphenoxo)molybdenum(VI))toluene solvate'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-13 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                75.3310(16)
_cell_angle_beta                 79.4159(17)
_cell_angle_gamma                72.7891(16)
_cell_formula_units_Z            2
_cell_length_a                   15.1553(8)
_cell_length_b                   15.2866(8)
_cell_length_c                   23.9707(12)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.988
_cell_measurement_theta_min      2.259
_cell_volume                     5096.1(5)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of \w and \f-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  0.0621
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            121030
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.440
_diffrn_reflns_theta_min         0.884
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.888427
_exptl_absorpt_correction_T_min  0.662500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
L. Krause, R. Herbst-Irmer, G. M. Sheldrick & D. Stalke. J. Appl.
Cryst., 2015, 48, 3.
;
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1984
_exptl_crystal_recrystallization_method
'Crystals were deposited from the reaction mixture of the ligand, (^PhCH2^ap)H~2~ with MoO~2~(acac)~2~ in toluene.'
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   0.888427
_exptl_transmission_factor_min   0.662500
_refine_diff_density_max         2.045
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         24909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0610P)^2^+14.2100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17856
_reflns_number_total             24909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03392g2.cif
_cod_data_source_block           ane_183_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047780--7047786.cif.
;
_cod_database_code               7047786
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              8260
_shelx_fab_checksum              38634