Redox activity and π bonding in a tripodal seven-coordinate molybdenum(VI) tris(amidophenolate).
Marshall-Roth, Travis; Brown, Seth N.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 677–685; doi:10.1039/c4dt02936d

data_7033001
_publ_section_title
;
 Redox activity and \p bonding in a tripodal seven-coordinate
 molybdenum(VI) tris(amidophenolate).
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              677
_journal_page_last               685
_journal_paper_doi               10.1039/c4dt02936d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C63 H78 Mo N4 O3, C2 H3 N'
_chemical_formula_sum            'C65 H81 Mo N5 O3'
_chemical_formula_weight         1076.29
_chemical_name_common            '(MeClamp)Mo . CH3CN'
_chemical_name_systematic
'\k7-[Tris(2-(3,5-di-tert-butyl-2-oxyphenyl)amido-4-methylphenyl)amino]molybdenum(VI) acetonitrile solvate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.734(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1764(12)
_cell_length_b                   46.334(3)
_cell_length_c                   12.7362(7)
_cell_measurement_reflns_used    5435
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      17.65
_cell_measurement_theta_min      2.37
_cell_volume                     11865.9(12)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004; Sheldrick, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT/XPREP
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1778
_diffrn_reflns_av_sigmaI/netI    0.1325
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            194202
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G.M. (2008) SADABS v2008/1. Bruker AXS Inc. 
Madison, WI USA.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         24403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                13890
_reflns_number_total             24403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02936d2.cif
_cod_data_source_block           meclampmo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7033000--7033001.cif.
;
_cod_original_cell_volume        11866.0(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7033001
_shelx_res_checksum              33760
_shelx_hkl_checksum              40757