Unusual coordination of tetrylenes to molybdenum carbonyl fragments
Felicitas Lips; Joshua D. Queen; James C. Fettinger; Philip P. Power; Chem.Commun. 50 (2014) 5561–; doi:10.1039/C4CC00999A

data_7113317
_publ_section_title
;
 Unusual coordination of tetrylenes to molybdenum carbonyl fragments
;
_journal_name_full               Chem.Commun.
_journal_page_first              5561
_journal_paper_doi               10.1039/C4CC00999A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         '(C55 H58 Mo O4 S2 Sn),(O1 C4 H8)'
_chemical_formula_sum            'C59 H66 Mo O5 S2 Sn'
_chemical_formula_weight         1133.87
_chemical_name_systematic
;
 ?
;
_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-97
_cell_angle_alpha                64.7540(10)
_cell_angle_beta                 86.3880(10)
_cell_angle_gamma                88.8230(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4501(2)
_cell_length_b                   14.5803(2)
_cell_length_c                   14.8084(3)
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      3.57
_cell_volume                     2621.36(8)
_computing_cell_refinement       'SAINT (8.27b) (Bruker, 2012)'
_computing_data_collection       'Apex2 (2013.6-2) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.27b) (Bruker, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36096
_diffrn_reflns_theta_full        68.35
_diffrn_reflns_theta_max         68.35
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    6.867
_exptl_absorpt_correction_T_max  0.4929
_exptl_absorpt_correction_T_min  0.3134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0477P)^2^+6.6888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                9028
_reflns_number_total             9227
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc00999a2.cif
_cod_data_source_block           fl141t3_compound4
_cod_database_code               7113317