Tricarbonyl[<i>N</i>,<i>N</i>',<i>N</i>''-tris(2,6-diisopropylphenyl)guanidine]molybdenum(0)
Boeré, René T.; Masuda, Jason D.; Acta Crystallographica Section E 67 (2011) m895–m896; doi:10.1107/S1600536811021441

data_2230783
_publ_section_title
;
 Tricarbonyl[<i>N</i>,<i>N</i>',<i>N</i>''-tris(2,6-diisopropylphenyl)guanidine]molybdenum(0)
;
_journal_coeditor_code           LH5261
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m895
_journal_page_last               m896
_journal_paper_doi               10.1107/S1600536811021441
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mo (C37 H53 N3) (C O)3]'
_chemical_formula_moiety         'C40 H53 Mo N3 O3'
_chemical_formula_sum            'C40 H53 Mo N3 O3'
_chemical_formula_weight         719.79
_chemical_melting_point          483
_chemical_name_common
;
 DippGuan-Mo(CO)3
;
_chemical_name_systematic
;
Tricarbonyl[<i>N</i>,<i>N</i>',<i>N</i>''-tris(2,6-
diisopropylphenyl)guanidine]molybdenum(0)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                89.1280(10)
_cell_angle_beta                 78.7130(10)
_cell_angle_gamma                67.2400(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6525(12)
_cell_length_b                   11.7642(14)
_cell_length_c                   16.5482(19)
_cell_measurement_reflns_used    8978
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.23
_cell_volume                     1871.1(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.015
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27034
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       Block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.112
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.590
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8399
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                6634
_reflns_number_total             8399
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5261.cif
_cod_data_source_block           I
_cod_database_code               2230783
_cod_database_fobs_code          2230783