Journey from Mo-Mo Quadruple Bonds to Quintuple Bonds
Yi-Chou Tsai; Hong-Zhang Chen; Chie-Chieh Chang; Jen-Shiang K. Yu; Gene-Hsiang Lee; Yu Wang; Ting-Shen Kuo; Journal of the American Chemical Society 131 (2009) 12534–12535; doi:10.1021/ja905035f

data_4104986
_publ_section_title
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 Journey from Mo-Mo Quadruple Bonds to Quintuple Bonds
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12534
_journal_page_last               12535
_journal_paper_doi               10.1021/ja905035f
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C64 H104 Cl3 Li Mo2 N4 O2'
_chemical_formula_weight         1266.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8690(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7531(2)
_cell_length_b                   16.9193(2)
_cell_length_c                   23.5981(3)
_cell_measurement_reflns_used    16011
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     6568.91(14)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41851
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.815
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         15033
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+9.1207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                10866
_reflns_number_total             15033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905035f_si_003.cif
_cod_data_source_block           ic13817
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        6568.90(14)
_cod_database_code               4104986