Investigating the formation of "molybdenum blues" with gel electrophoresis and mass spectrometry.
Nakamura, Ippei; Miras, Haralampos N.; Fujiwara, Aya; Fujibayashi, Masaru; Song, Yu-Fei; Cronin, Leroy; Tsunashima, Ryo; Journal of the American Chemical Society 137 (2015) 6524–6530; doi:10.1021/ja512758j

data_4123567
_publ_section_title
;
 Investigating the formation of &quot;molybdenum blues&quot; with gel
 electrophoresis and mass spectrometry.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6524
_journal_page_last               6530
_journal_paper_doi               10.1021/ja512758j
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C112 H178 Mo18 N9 Na O67 P4 S2'
_chemical_formula_weight         4660.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(14)
_cell_angle_beta                 115.3192(18)
_cell_angle_gamma                90.0000(14)
_cell_formula_units_Z            4
_cell_length_a                   33.20(2)
_cell_length_b                   17.635(10)
_cell_length_c                   32.189(20)
_cell_measurement_reflns_used    17947
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.1021
_cell_measurement_theta_min      2.1369
_cell_volume                     17036(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.7275
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
scan:
    Number of images: 720
               Slice: -65.0000 - 115.0000
         Image width: 0.2500
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 54.8814
              2theta: 24.9243
scan:
    Number of images: 720
               Slice: -65.0000 - 115.0000
         Image width: 0.2500
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 54.8814
              2theta: 24.9243
scan:
    Number of images: 720
               Slice: -65.0000 - 115.0000
         Image width: 0.2500
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 54.8814
              2theta: 24.9243

;
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1516
_diffrn_reflns_av_sigmaI/netI    0.1736
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            61365
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.860264
_exptl_absorpt_correction_T_min  0.441579
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9232
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.738
_refine_diff_density_min         -2.202
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         17768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0885
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2571
_reflns_number_gt                7226
_reflns_number_total             17768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512758j_si_003.cif
_cod_data_source_block           crystalclear
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4123567--4123568.cif.
;
_cod_original_cell_volume        17033(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C56 H89 Mo9 N4.50 Na0.50 O33.50 P2 S'
_cod_database_code               4123567