Anionic coordination complexes of C60 and C70 with cyclopentadienyl and pentamethylcyclopentadienyl molybdenum dicarbonyl.
Konarev, Dmitri V.; Kuzmin, Alexey V.; Troyanov, Sergey I.; Nakano, Yoshiaki; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 9672–9681; doi:10.1039/c5dt00970g

data_7034858
_publ_section_title
;
 Anionic coordination complexes of C60 and C70 with cyclopentadienyl and
 pentamethylcyclopentadienyl molybdenum dicarbonyl.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9672
_journal_page_last               9681
_journal_paper_doi               10.1039/c5dt00970g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'(C72 H39 Mo O2), (C36 H30 N P2), (C6 H4 Cl2), (C6 H5 C N)'
_chemical_formula_sum            'C121 H54 Cl2 Mo N2 O2 P2'
_chemical_formula_weight         1796.44
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'Air-sensitive, Oxygen-sensitive'
_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-2013
_audit_update_record
;
2015-01-14 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                88.962(2)
_cell_angle_beta                 81.128(2)
_cell_angle_gamma                78.470(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0336(4)
_cell_length_b                   16.0159(4)
_cell_length_c                   18.2067(5)
_cell_measurement_reflns_used    24000
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     3961.26(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38286
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.486
_diffrn_reflns_theta_min         1.132
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 - Bruker AXS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.549
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.870
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         19105
_refine_ls_number_restraints     1464
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1006
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1328P)^2^+11.6370P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.2939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10727
_reflns_number_total             19105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00970g2.cif
_cod_data_source_block           MoPMCp(CO)2_C60
_cod_depositor_comments
'Adding full bibliography for 7034857--7034860.cif.'
_cod_database_code               7034858
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2013-2
_shelx_res_checksum              90707