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_7113318
_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         'C52 H50 Mo O4 S2 Sn'
_chemical_formula_sum            'C52 H50 Mo O4 S2 Sn'
_chemical_formula_weight         1017.67
_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
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                73.751(3)
_cell_angle_beta                 67.107(3)
_cell_angle_gamma                86.712(4)
_cell_formula_units_Z            2
_cell_length_a                   13.1027(10)
_cell_length_b                   14.4748(11)
_cell_length_c                   14.8890(12)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      72.06
_cell_measurement_theta_min      3.19
_cell_volume                     2493.3(3)
_computing_cell_refinement       'SAINT (8.27b) (Bruker, 2012)'
_computing_data_collection       'Apex2 (2012.2-0) (Bruker, 2012)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            16421
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.126
_diffrn_reflns_theta_min         3.185
_exptl_absorpt_coefficient_mu    7.144
_exptl_absorpt_correction_T_max  0.6288
_exptl_absorpt_correction_T_min  0.5049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            Plate
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       Orange
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8869
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0391P)^2^+2.5283P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8461
_reflns_number_total             8869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc00999a2.cif
_cod_data_source_block           FL116FMI_SQ_S_compound5
_cod_database_code               7113318
_shelx_estimated_absorpt_t_min   0.452
_shelx_estimated_absorpt_t_max   0.638
_shelxl_version_number           2012-9
_shelx_res_checksum              80203
_shelx_fab_checksum              6594