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_4123568
_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            'C84.5 H186 Mo18 N7.5 O60 S2'
_chemical_formula_weight         4058.45
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0117(2)
_cell_length_b                   27.2840(5)
_cell_length_c                   28.0044(5)
_cell_measurement_reflns_used    29834
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      3.2646
_cell_volume                     13762.2(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -60.0000 - 120.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 74.8291
              2theta: 29.9356
scan:
    Number of images: 360
               Slice: -60.0000 - 120.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 74.8291
              2theta: 29.9356
scan:
    Number of images: 360
               Slice: -60.0000 - 120.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 74.8291
              2theta: 29.9356
scan:
    Number of images: 360
               Slice: -60.0000 - 120.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 270.0000
                 XTD: 74.8291
              2theta: 29.9356
;
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            147665
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8054
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.588
_refine_diff_density_min         -2.180
_refine_diff_density_rms         0.220
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.439
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1582
_refine_ls_number_reflns         31543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.439
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.106
_refine_ls_shift/su_mean         0.002
_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          0.1882
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                30683
_reflns_number_total             31543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512758j_si_002.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_sg_symbol_H-M      P212121
_cod_original_formula_sum        'C84.50 H186 Mo18 N7.50 O60 S2'
_cod_database_code               4123568