Crystal structure of the tetramethyl(phenethyl)cyclopentadienylmolybdenumtricarbonyl dimer
Brown, Loren; Maron, Danny; Smith, Casey; Merola, Joseph; Acta Crystallographica Section E 74 (2018) 1017–1020; doi:10.1107/S2056989018008885

data_2242543
_publ_section_title
;
 Crystal structure of the
 tetramethyl(phenethyl)cyclopentadienylmolybdenumtricarbonyl dimer
;
_journal_coeditor_code           PJ2053
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1017
_journal_page_last               1020
_journal_paper_doi               10.1107/S2056989018008885
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Mo2 (C17 H21)2 (C O)6]'
_chemical_formula_moiety         'C40 H42 Mo2 O6'
_chemical_formula_sum            'C40 H42 Mo2 O6'
_chemical_formula_weight         810.61
_chemical_name_systematic
Bis{tricarbonyl[\h^5^-tetramethyl(phenethyl)cyclopentadienyl]molybdenum}(<i>Mo</i>---<i>Mo</i>)
_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'
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
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_cell_angle_gamma                115.515(3)
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_cell_length_b                   8.7728(3)
_cell_length_c                   13.4788(3)
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_cell_measurement_temperature    102.3(9)
_cell_measurement_theta_max      31.9860
_cell_measurement_theta_min      3.8330
_cell_volume                     867.24(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
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CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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SHELXL2018 (Sheldrick, 2015b)
;
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SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      102.3(9)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.405
_diffrn_reflns_theta_min         3.824
_exptl_absorpt_coefficient_mu    0.770
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_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2018), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       irregular
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         5873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0220P)^2^+0.3543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                5362
_reflns_number_total             5873
_reflns_threshold_expression     'I > 2\s(I)'
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